GENERAL INFO

Title: /ACET/OPTFREQ C3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1003
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 4 H 4 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: -725.221125132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -3.3194 0.0013 3.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9675 -58.6139 -55.0785 -0.0063 -0.3416 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -725.221125132 Eh
Zero-point correction 0.058846 Eh
Thermal correction to Energy 0.067142 Eh
Thermal correction to Enthalpy 0.068086 Eh
Thermal correction to Gibbs Free Energy 0.024524 Eh
Sum of electronic and zero-point Energies -725.162279 Eh
Sum of electronic and thermal Energies -725.153983 Eh
Sum of electronic and thermal Enthalpies -725.153039 Eh
Sum of electronic and thermal Free Energies -725.196601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -3.3011 0.0028 3.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7900 -58.6148 -55.1277 0.0006 -0.3251 -0.0008

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