GENERAL INFO

Title: 000241291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147038
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: -1128.82344312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5237 1.6393 -0.7286 2.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5625 -113.4309 -100.6299 7.9306 -3.3410 -1.1419

JOB |

Energies

Energy Value Units
SCF Done: -1128.82336629 Eh
Zero-point correction 0.214588 Eh
Thermal correction to Energy 0.228924 Eh
Thermal correction to Enthalpy 0.229868 Eh
Thermal correction to Gibbs Free Energy 0.172320 Eh
Sum of electronic and zero-point Energies -1128.608778 Eh
Sum of electronic and thermal Energies -1128.594442 Eh
Sum of electronic and thermal Enthalpies -1128.593498 Eh
Sum of electronic and thermal Free Energies -1128.651046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3765 1.7206 0.8270 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3035 -111.1716 -100.5665 -10.7078 -3.7179 0.8534

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