GENERAL INFO

Title: 000279956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2
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: -1166.78543226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -2.4479 -2.8839 3.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7675 -107.8103 -107.1588 -5.3950 4.6742 -4.4742

JOB |

Energies

Energy Value Units
SCF Done: -1166.78543157 Eh
Zero-point correction 0.220702 Eh
Thermal correction to Energy 0.235360 Eh
Thermal correction to Enthalpy 0.236304 Eh
Thermal correction to Gibbs Free Energy 0.177623 Eh
Sum of electronic and zero-point Energies -1166.564730 Eh
Sum of electronic and thermal Energies -1166.550072 Eh
Sum of electronic and thermal Enthalpies -1166.549127 Eh
Sum of electronic and thermal Free Energies -1166.607809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 1.6322 -3.3988 3.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6227 -104.4221 -109.2448 -7.5104 -2.8464 5.0952

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