GENERAL INFO

Title: metallacumulene_wb97xd
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/50
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C19H26P4Ru
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -2199.30438693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 -0.9424 83.6776 83.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2721 -134.5981 874.4792 -9.7517 2.4687 -7.6013

JOB |

Energies

Energy Value Units
SCF Done: -2199.30438693 Eh
Zero-point correction 0.381008 Eh
Thermal correction to Energy 0.413053 Eh
Thermal correction to Enthalpy 0.413997 Eh
Thermal correction to Gibbs Free Energy 0.312062 Eh
Sum of electronic and zero-point Energies -2198.923379 Eh
Sum of electronic and thermal Energies -2198.891334 Eh
Sum of electronic and thermal Enthalpies -2198.890390 Eh
Sum of electronic and thermal Free Energies -2198.992325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 -0.9424 83.6776 83.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2721 -134.5981 874.4791 -9.7517 2.4687 -7.6013

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