GENERAL INFO

Title: 000148312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.149678351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8437 -3.6651 -0.0096 4.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7594 -87.5672 -68.1840 5.8082 0.0049 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -958.149670426 Eh
Zero-point correction 0.156868 Eh
Thermal correction to Energy 0.167263 Eh
Thermal correction to Enthalpy 0.168207 Eh
Thermal correction to Gibbs Free Energy 0.118771 Eh
Sum of electronic and zero-point Energies -957.992803 Eh
Sum of electronic and thermal Energies -957.982408 Eh
Sum of electronic and thermal Enthalpies -957.981464 Eh
Sum of electronic and thermal Free Energies -958.030900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0557 -3.5507 0.0054 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9729 -85.6701 -68.1844 5.1546 -0.0188 0.0350

Report data Creative Commons License
This HTML file Creative Commons License