GENERAL INFO

Title: /ACET/OPTFREQ C6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/998
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: -802.696174341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9647 -0.0020 -0.6849 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6919 -64.9973 -65.1095 -0.0006 2.2256 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -802.696174341 Eh
Zero-point correction 0.097367 Eh
Thermal correction to Energy 0.105963 Eh
Thermal correction to Enthalpy 0.106907 Eh
Thermal correction to Gibbs Free Energy 0.063095 Eh
Sum of electronic and zero-point Energies -802.598807 Eh
Sum of electronic and thermal Energies -802.590212 Eh
Sum of electronic and thermal Enthalpies -802.589268 Eh
Sum of electronic and thermal Free Energies -802.633079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9708 -0.0002 -0.6807 5.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4587 -64.8972 -65.3134 -0.0005 2.2621 0.0001

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