GENERAL INFO

Title: metallacumulene
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/13
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C19H26P4Ru
Calculation type: Single point Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -2198.02552864 Eh
Zero-point correction 0.366257 Eh
Thermal correction to Energy 0.399165 Eh
Thermal correction to Enthalpy 0.400109 Eh
Thermal correction to Gibbs Free Energy 0.296730 Eh
Sum of electronic and zero-point Energies -2197.659271 Eh
Sum of electronic and thermal Energies -2197.626364 Eh
Sum of electronic and thermal Enthalpies -2197.625420 Eh
Sum of electronic and thermal Free Energies -2197.728798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9362 -1.0325 83.5327 83.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0349 -132.2655 858.2906 -11.1071 1.7563 -8.5973

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