GENERAL INFO

Title: /gaussian_without_au A_Hex_n
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/151
Program: Gaussian 16 ES64L-G16RevC.01
Author: Bro-Jørgensen, William
Formula: C34H40N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -2223.69837380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5827 -0.9815 1.8787 3.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5320 -204.4501 -239.3632 -17.0508 0.5428 3.2035

JOB |

Energies

Energy Value Units
SCF Done: -2223.69837380 Eh
Zero-point correction 0.666885 Eh
Thermal correction to Energy 0.705773 Eh
Thermal correction to Enthalpy 0.706718 Eh
Thermal correction to Gibbs Free Energy 0.584177 Eh
Sum of electronic and zero-point Energies -2223.031489 Eh
Sum of electronic and thermal Energies -2222.992600 Eh
Sum of electronic and thermal Enthalpies -2222.991656 Eh
Sum of electronic and thermal Free Energies -2223.114197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5827 -0.9815 1.8787 3.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5321 -204.4501 -239.3632 -17.0508 0.5428 3.2035

Report data Creative Commons License
This HTML file Creative Commons License