GENERAL INFO

Title: 000220683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.70888009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6993 0.2611 0.1708 0.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0924 -91.9266 -92.1036 4.1128 1.0899 -0.0554

JOB |

Energies

Energy Value Units
SCF Done: -1052.70884376 Eh
Zero-point correction 0.202697 Eh
Thermal correction to Energy 0.216853 Eh
Thermal correction to Enthalpy 0.217797 Eh
Thermal correction to Gibbs Free Energy 0.160519 Eh
Sum of electronic and zero-point Energies -1052.506146 Eh
Sum of electronic and thermal Energies -1052.491991 Eh
Sum of electronic and thermal Enthalpies -1052.491047 Eh
Sum of electronic and thermal Free Energies -1052.548325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6897 0.3022 0.1395 0.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6411 -91.4467 -92.1947 5.3594 -0.0769 -0.3295

Report data Creative Commons License
This HTML file Creative Commons License