GENERAL INFO

Title: /ACET/OPTFREQ C5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1000
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: -802.650139756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2162 -2.3664 -0.0015 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5613 -61.7125 -66.0096 -4.2651 0.0001 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -802.650139756 Eh
Zero-point correction 0.093521 Eh
Thermal correction to Energy 0.103064 Eh
Thermal correction to Enthalpy 0.104008 Eh
Thermal correction to Gibbs Free Energy 0.058204 Eh
Sum of electronic and zero-point Energies -802.556619 Eh
Sum of electronic and thermal Energies -802.547076 Eh
Sum of electronic and thermal Enthalpies -802.546132 Eh
Sum of electronic and thermal Free Energies -802.591936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2659 -2.2780 -0.0003 4.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6512 -61.3800 -66.0192 -3.7994 -0.0003 -0.0001

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