GENERAL INFO

Title: /ACET/OPTFREQ A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1017
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 44 H 38 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: -2953.04513354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 0.9764 3.1507 3.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1187 -296.7311 -303.3987 -1.8909 -1.0423 -3.1611

JOB |

Energies

Energy Value Units
SCF Done: -2953.04513354 Eh
Zero-point correction 0.682546 Eh
Thermal correction to Energy 0.728550 Eh
Thermal correction to Enthalpy 0.729494 Eh
Thermal correction to Gibbs Free Energy 0.597323 Eh
Sum of electronic and zero-point Energies -2952.362588 Eh
Sum of electronic and thermal Energies -2952.316584 Eh
Sum of electronic and thermal Enthalpies -2952.315640 Eh
Sum of electronic and thermal Free Energies -2952.447811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.8213 2.4933 3.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4821 -296.5603 -305.3730 0.0027 -0.0031 7.3812

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