GENERAL INFO

Title: 000231815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139762
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: -1131.20862403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6421 -4.5695 0.0213 5.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9434 -103.6014 -104.5511 11.7516 -0.0266 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1131.20860400 Eh
Zero-point correction 0.258328 Eh
Thermal correction to Energy 0.275620 Eh
Thermal correction to Enthalpy 0.276564 Eh
Thermal correction to Gibbs Free Energy 0.211209 Eh
Sum of electronic and zero-point Energies -1130.950276 Eh
Sum of electronic and thermal Energies -1130.932984 Eh
Sum of electronic and thermal Enthalpies -1130.932040 Eh
Sum of electronic and thermal Free Energies -1130.997395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9848 4.3536 0.0008 5.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1390 -100.2147 -104.5509 -11.4952 -0.0062 -0.0050

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