GENERAL INFO

Title: 000220143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128371
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: -1128.79172450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1981 0.4653 0.9190 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6459 -102.3410 -97.8732 -6.4533 -9.1786 0.3489

JOB |

Energies

Energy Value Units
SCF Done: -1128.79173954 Eh
Zero-point correction 0.215262 Eh
Thermal correction to Energy 0.229851 Eh
Thermal correction to Enthalpy 0.230796 Eh
Thermal correction to Gibbs Free Energy 0.171200 Eh
Sum of electronic and zero-point Energies -1128.576478 Eh
Sum of electronic and thermal Energies -1128.561888 Eh
Sum of electronic and thermal Enthalpies -1128.560944 Eh
Sum of electronic and thermal Free Energies -1128.620539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 -1.2633 -0.0654 3.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5343 -97.7657 -100.9734 11.6689 -0.0782 1.4463

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