GENERAL INFO

Title: 000078619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.864122247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5448 -1.8649 -0.0001 4.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3182 -63.4393 -72.3639 16.5415 0.0057 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -918.864127849 Eh
Zero-point correction 0.129461 Eh
Thermal correction to Energy 0.139813 Eh
Thermal correction to Enthalpy 0.140757 Eh
Thermal correction to Gibbs Free Energy 0.093040 Eh
Sum of electronic and zero-point Energies -918.734667 Eh
Sum of electronic and thermal Energies -918.724315 Eh
Sum of electronic and thermal Enthalpies -918.723371 Eh
Sum of electronic and thermal Free Energies -918.771088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3785 -2.1517 0.0001 4.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5898 -60.0279 -72.3647 -15.0254 0.0022 0.0003

Report data Creative Commons License
This HTML file Creative Commons License