GENERAL INFO

Title: 000094242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 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: -807.835747320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4681 -0.7107 1.7269 3.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9595 -58.5677 -71.1564 -2.9893 8.5983 2.4450

JOB |

Energies

Energy Value Units
SCF Done: -807.835756251 Eh
Zero-point correction 0.150432 Eh
Thermal correction to Energy 0.159775 Eh
Thermal correction to Enthalpy 0.160719 Eh
Thermal correction to Gibbs Free Energy 0.114120 Eh
Sum of electronic and zero-point Energies -807.685324 Eh
Sum of electronic and thermal Energies -807.675982 Eh
Sum of electronic and thermal Enthalpies -807.675038 Eh
Sum of electronic and thermal Free Energies -807.721636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5776 -0.5947 1.6058 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0070 -58.3301 -69.9163 -2.1798 7.5530 1.1294

Report data Creative Commons License
This HTML file Creative Commons License