GENERAL INFO

Title: /ACET/OPTFREQ B5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1011
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: -1839.09734586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8279 2.6534 -2.2628 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2281 -185.7257 -169.5289 3.0314 -2.2409 5.8855

JOB |

Energies

Energy Value Units
SCF Done: -1839.09734586 Eh
Zero-point correction 0.369909 Eh
Thermal correction to Energy 0.396564 Eh
Thermal correction to Enthalpy 0.397508 Eh
Thermal correction to Gibbs Free Energy 0.311420 Eh
Sum of electronic and zero-point Energies -1838.727437 Eh
Sum of electronic and thermal Energies -1838.700782 Eh
Sum of electronic and thermal Enthalpies -1838.699838 Eh
Sum of electronic and thermal Free Energies -1838.785926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6958 2.7308 -2.1331 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4560 -185.7690 -169.8842 2.3717 -2.1136 5.3078

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