GENERAL INFO

Title: 000226583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO3
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: -1242.00984511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1272 -1.4165 -1.4507 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0974 -113.2418 -117.9964 -13.6969 -5.5615 -0.6370

JOB |

Energies

Energy Value Units
SCF Done: -1242.00980081 Eh
Zero-point correction 0.221884 Eh
Thermal correction to Energy 0.239547 Eh
Thermal correction to Enthalpy 0.240491 Eh
Thermal correction to Gibbs Free Energy 0.173959 Eh
Sum of electronic and zero-point Energies -1241.787917 Eh
Sum of electronic and thermal Energies -1241.770254 Eh
Sum of electronic and thermal Enthalpies -1241.769309 Eh
Sum of electronic and thermal Free Energies -1241.835842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8011 -1.5836 -1.4948 2.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6140 -107.7792 -117.8438 -15.4027 -6.4067 0.8146

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