GENERAL INFO

Title: 000225312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2
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: -1129.97915695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6840 0.4382 0.5448 0.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4386 -112.1180 -101.3247 -1.7227 -3.6125 -6.1831

JOB |

Energies

Energy Value Units
SCF Done: -1129.97909361 Eh
Zero-point correction 0.239383 Eh
Thermal correction to Energy 0.253412 Eh
Thermal correction to Enthalpy 0.254356 Eh
Thermal correction to Gibbs Free Energy 0.196365 Eh
Sum of electronic and zero-point Energies -1129.739711 Eh
Sum of electronic and thermal Energies -1129.725682 Eh
Sum of electronic and thermal Enthalpies -1129.724738 Eh
Sum of electronic and thermal Free Energies -1129.782728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 0.4314 0.4773 0.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7862 -112.8018 -99.8152 -4.2057 -3.6840 -3.9666

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