GENERAL INFO

Title: /ACET/OPTFREQ C7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/996
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 6 H 6 Cl 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: -802.712055148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8611 -0.0008 -1.3134 3.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6153 -61.0150 -73.3203 0.0030 5.9312 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -802.712055148 Eh
Zero-point correction 0.098861 Eh
Thermal correction to Energy 0.107163 Eh
Thermal correction to Enthalpy 0.108107 Eh
Thermal correction to Gibbs Free Energy 0.064139 Eh
Sum of electronic and zero-point Energies -802.613194 Eh
Sum of electronic and thermal Energies -802.604893 Eh
Sum of electronic and thermal Enthalpies -802.603948 Eh
Sum of electronic and thermal Free Energies -802.647916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8560 -0.0004 -1.3241 3.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6058 -61.0468 -73.3292 0.0010 5.9468 -0.0014

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