GENERAL INFO

Title: /ACET/OPTFREQ A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1016
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 42 H 36 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: -2875.65659013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 2.3018 -1.4964 2.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4618 -298.8609 -279.3754 -0.8780 2.9390 10.4663

JOB |

Energies

Energy Value Units
SCF Done: -2875.65659013 Eh
Zero-point correction 0.653309 Eh
Thermal correction to Energy 0.695575 Eh
Thermal correction to Enthalpy 0.696519 Eh
Thermal correction to Gibbs Free Energy 0.574272 Eh
Sum of electronic and zero-point Energies -2875.003281 Eh
Sum of electronic and thermal Energies -2874.961015 Eh
Sum of electronic and thermal Enthalpies -2874.960071 Eh
Sum of electronic and thermal Free Energies -2875.082319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2345 2.2585 -1.1140 2.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6731 -299.4782 -276.6814 -1.0460 2.4874 6.0709

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