GENERAL INFO

Title: 000254100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2O2
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: -952.071686021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5159 -0.1576 0.0000 2.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7480 -82.9505 -70.6463 -5.2303 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -952.071688159 Eh
Zero-point correction 0.127109 Eh
Thermal correction to Energy 0.138152 Eh
Thermal correction to Enthalpy 0.139096 Eh
Thermal correction to Gibbs Free Energy 0.089906 Eh
Sum of electronic and zero-point Energies -951.944579 Eh
Sum of electronic and thermal Energies -951.933537 Eh
Sum of electronic and thermal Enthalpies -951.932592 Eh
Sum of electronic and thermal Free Energies -951.981782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5150 -0.1710 0.0000 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8741 -82.8115 -70.6463 6.0252 0.0001 0.0002

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