GENERAL INFO

Title: /ACET/OPTFREQ A5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1020
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: -2875.53279231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 2.4825 5.0665 5.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6020 -291.4869 -293.6826 -4.2008 1.8104 0.8381

JOB |

Energies

Energy Value Units
SCF Done: -2875.53279231 Eh
Zero-point correction 0.647382 Eh
Thermal correction to Energy 0.690408 Eh
Thermal correction to Enthalpy 0.691353 Eh
Thermal correction to Gibbs Free Energy 0.571955 Eh
Sum of electronic and zero-point Energies -2874.885410 Eh
Sum of electronic and thermal Energies -2874.842384 Eh
Sum of electronic and thermal Enthalpies -2874.841440 Eh
Sum of electronic and thermal Free Energies -2874.960837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8281 1.7181 5.3003 5.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4175 -291.5873 -292.7042 -4.6507 1.1976 0.5166

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