GENERAL INFO

Title: 000080600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 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: -952.124938737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2991 1.4966 -0.0001 5.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9902 -70.7315 -70.5746 -5.4926 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -952.124925477 Eh
Zero-point correction 0.128004 Eh
Thermal correction to Energy 0.138925 Eh
Thermal correction to Enthalpy 0.139869 Eh
Thermal correction to Gibbs Free Energy 0.090837 Eh
Sum of electronic and zero-point Energies -951.996922 Eh
Sum of electronic and thermal Energies -951.986000 Eh
Sum of electronic and thermal Enthalpies -951.985056 Eh
Sum of electronic and thermal Free Energies -952.034088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1533 -1.9408 0.0001 5.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5201 -71.6628 -70.5745 4.5767 0.0000 -0.0001

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