GENERAL INFO

Title: /ACET/OPTFREQ A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1024
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 40 H 34 Cl 1 P 2 Rh 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2798.09478919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 4.8996 0.9958 5.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8415 -278.5060 -282.0867 1.8799 -1.9827 -0.6966

JOB |

Energies

Energy Value Units
SCF Done: -2798.09478919 Eh
Zero-point correction 0.610624 Eh
Thermal correction to Energy 0.652981 Eh
Thermal correction to Enthalpy 0.653925 Eh
Thermal correction to Gibbs Free Energy 0.534613 Eh
Sum of electronic and zero-point Energies -2797.484165 Eh
Sum of electronic and thermal Energies -2797.441808 Eh
Sum of electronic and thermal Enthalpies -2797.440864 Eh
Sum of electronic and thermal Free Energies -2797.560176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2564 4.9417 2.0526 5.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1411 -278.2612 -279.2478 0.2264 -0.7956 -0.8300

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