GENERAL INFO

Title: metallacumulene_hf
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/49
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C19H26P4Ru
Calculation type: Geometry optimization Minimum
Method(s): RHF
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: -2191.23280590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 -0.8317 83.8640 83.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3053 -141.2484 918.1073 -7.5253 8.8463 -11.8294

JOB |

Energies

Energy Value Units
SCF Done: -2191.23280590 Eh
Zero-point correction 0.399797 Eh
Thermal correction to Energy 0.431136 Eh
Thermal correction to Enthalpy 0.432080 Eh
Thermal correction to Gibbs Free Energy 0.331082 Eh
Sum of electronic and zero-point Energies -2190.833009 Eh
Sum of electronic and thermal Energies -2190.801670 Eh
Sum of electronic and thermal Enthalpies -2190.800726 Eh
Sum of electronic and thermal Free Energies -2190.901723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 -0.8317 83.8640 83.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3053 -141.2484 918.1073 -7.5253 8.8463 -11.8294

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