GENERAL INFO

Title: 000241290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147039
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: -1128.82711640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1263 0.9129 -0.4004 1.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6854 -109.8828 -101.1168 6.5838 -0.7008 -0.7573

JOB |

Energies

Energy Value Units
SCF Done: -1128.82706211 Eh
Zero-point correction 0.214488 Eh
Thermal correction to Energy 0.228851 Eh
Thermal correction to Enthalpy 0.229795 Eh
Thermal correction to Gibbs Free Energy 0.172078 Eh
Sum of electronic and zero-point Energies -1128.612574 Eh
Sum of electronic and thermal Energies -1128.598212 Eh
Sum of electronic and thermal Enthalpies -1128.597267 Eh
Sum of electronic and thermal Free Energies -1128.654984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0971 0.8808 0.4740 1.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2600 -109.2181 -101.1421 -7.0363 -1.0280 -0.0546

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