GENERAL INFO

Title: 000020812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 2
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: -895.673402708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 2.7824 -0.0014 2.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3287 -61.0552 -64.6476 -12.5929 0.0014 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -895.673399092 Eh
Zero-point correction 0.090429 Eh
Thermal correction to Energy 0.098938 Eh
Thermal correction to Enthalpy 0.099882 Eh
Thermal correction to Gibbs Free Energy 0.055719 Eh
Sum of electronic and zero-point Energies -895.582970 Eh
Sum of electronic and thermal Energies -895.574461 Eh
Sum of electronic and thermal Enthalpies -895.573517 Eh
Sum of electronic and thermal Free Energies -895.617680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1293 2.8434 0.0014 2.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5239 -55.9534 -64.6467 10.9420 0.0024 -0.0071

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