GENERAL INFO

Title: 000239536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153882
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: -1052.68271139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 0.2831 1.6885 1.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4262 -88.3199 -93.3396 5.4595 -1.6466 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -1052.68265958 Eh
Zero-point correction 0.199796 Eh
Thermal correction to Energy 0.214176 Eh
Thermal correction to Enthalpy 0.215120 Eh
Thermal correction to Gibbs Free Energy 0.157414 Eh
Sum of electronic and zero-point Energies -1052.482863 Eh
Sum of electronic and thermal Energies -1052.468484 Eh
Sum of electronic and thermal Enthalpies -1052.467540 Eh
Sum of electronic and thermal Free Energies -1052.525245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2602 -1.1103 1.2887 1.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2860 -89.1272 -92.8903 5.3109 3.8044 3.0251

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