GENERAL INFO

Title: 000264913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O2
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: -1028.18616654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6048 3.3824 1.6073 6.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2672 -85.7585 -75.8232 2.1471 -1.1250 -0.3167

JOB |

Energies

Energy Value Units
SCF Done: -1028.18617128 Eh
Zero-point correction 0.136796 Eh
Thermal correction to Energy 0.149382 Eh
Thermal correction to Enthalpy 0.150326 Eh
Thermal correction to Gibbs Free Energy 0.096198 Eh
Sum of electronic and zero-point Energies -1028.049375 Eh
Sum of electronic and thermal Energies -1028.036789 Eh
Sum of electronic and thermal Enthalpies -1028.035845 Eh
Sum of electronic and thermal Free Energies -1028.089973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4720 -0.0313 -3.9359 6.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7860 -77.2455 -84.3702 -3.0605 1.3320 4.3807

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