GENERAL INFO

Title: 000004684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -766.431585414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0326 -1.6191 0.0001 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6579 -44.7226 -56.8802 -5.9734 -0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -766.431585402 Eh
Zero-point correction 0.092529 Eh
Thermal correction to Energy 0.099432 Eh
Thermal correction to Enthalpy 0.100376 Eh
Thermal correction to Gibbs Free Energy 0.061054 Eh
Sum of electronic and zero-point Energies -766.339057 Eh
Sum of electronic and thermal Energies -766.332154 Eh
Sum of electronic and thermal Enthalpies -766.331210 Eh
Sum of electronic and thermal Free Energies -766.370532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0526 -1.5937 0.0001 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8623 -44.9207 -56.8802 -6.7153 -0.0005 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License