GENERAL INFO

Title: 000281322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClNO2
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: -1128.73498153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2141 2.6476 0.6387 4.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9442 -92.3968 -99.9322 -1.8247 -1.6167 0.4219

JOB |

Energies

Energy Value Units
SCF Done: -1128.73497874 Eh
Zero-point correction 0.210403 Eh
Thermal correction to Energy 0.226737 Eh
Thermal correction to Enthalpy 0.227681 Eh
Thermal correction to Gibbs Free Energy 0.165552 Eh
Sum of electronic and zero-point Energies -1128.524576 Eh
Sum of electronic and thermal Energies -1128.508242 Eh
Sum of electronic and thermal Enthalpies -1128.507298 Eh
Sum of electronic and thermal Free Energies -1128.569426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2647 2.6315 -0.4043 4.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5880 -92.2136 -99.9480 0.7082 -1.1821 0.2765

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