GENERAL INFO

Title: 000220142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128372
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: -1131.20361364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9492 0.6955 -0.0063 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0652 -103.4118 -104.8715 -8.6624 0.0209 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1131.20359228 Eh
Zero-point correction 0.258715 Eh
Thermal correction to Energy 0.274980 Eh
Thermal correction to Enthalpy 0.275924 Eh
Thermal correction to Gibbs Free Energy 0.212363 Eh
Sum of electronic and zero-point Energies -1130.944878 Eh
Sum of electronic and thermal Energies -1130.928612 Eh
Sum of electronic and thermal Enthalpies -1130.927668 Eh
Sum of electronic and thermal Free Energies -1130.991230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9144 -0.8297 -0.0010 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0492 -102.8584 -104.8719 -8.5067 0.0020 -0.0010

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