GENERAL INFO

Title: 000220141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO2
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: -1131.20263124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9649 -0.9205 -0.0316 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4461 -101.6961 -105.5726 -9.4630 -0.1971 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -1131.20258596 Eh
Zero-point correction 0.258651 Eh
Thermal correction to Energy 0.274743 Eh
Thermal correction to Enthalpy 0.275687 Eh
Thermal correction to Gibbs Free Energy 0.213459 Eh
Sum of electronic and zero-point Energies -1130.943935 Eh
Sum of electronic and thermal Energies -1130.927843 Eh
Sum of electronic and thermal Enthalpies -1130.926899 Eh
Sum of electronic and thermal Free Energies -1130.989127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9111 -1.0789 0.0139 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4678 -100.9328 -105.5682 9.4226 0.0002 0.1142

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