GENERAL INFO

Title: /ACET/OPTFREQ B6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1009
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 24 H 21 Cl 1 P 1 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: -1839.12236546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5236 6.8710 1.9680 7.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7197 -193.1647 -170.1974 -10.1549 -3.1535 -7.8973

JOB |

Energies

Energy Value Units
SCF Done: -1839.12236546 Eh
Zero-point correction 0.372136 Eh
Thermal correction to Energy 0.397891 Eh
Thermal correction to Enthalpy 0.398836 Eh
Thermal correction to Gibbs Free Energy 0.313200 Eh
Sum of electronic and zero-point Energies -1838.750230 Eh
Sum of electronic and thermal Energies -1838.724474 Eh
Sum of electronic and thermal Enthalpies -1838.723530 Eh
Sum of electronic and thermal Free Energies -1838.809166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5836 6.7068 1.7274 7.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0249 -192.3844 -169.2319 -10.7118 -2.2375 -7.1082

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