GENERAL INFO

Title: /gaussian_without_au/single_point_energy A_Stilb_cis
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/160
Program: Gaussian 16 ES64L-G16RevC.01
Author: Bro-Jørgensen, William
Formula: C45H42N2S2
Calculation type: Geometry optimization Minimum
Method(s): RM052X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2646.53555761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4221 0.5888 0.1372 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0276 -269.4785 -294.0592 -0.5342 7.3522 2.0921

JOB |

Energies

Energy Value Units
SCF Done: -2646.53555761 Eh
Zero-point correction 0.758266 Eh
Thermal correction to Energy 0.802391 Eh
Thermal correction to Enthalpy 0.803336 Eh
Thermal correction to Gibbs Free Energy 0.671313 Eh
Sum of electronic and zero-point Energies -2645.777291 Eh
Sum of electronic and thermal Energies -2645.733166 Eh
Sum of electronic and thermal Enthalpies -2645.732222 Eh
Sum of electronic and thermal Free Energies -2645.864244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4221 0.5888 0.1372 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0276 -269.4785 -294.0592 -0.5343 7.3522 2.0921

Report data Creative Commons License
This HTML file Creative Commons License