GENERAL INFO

Title: 000229304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O2
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: -1104.35166181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2335 0.0584 0.1616 0.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0863 -101.5879 -93.2384 -11.4274 -3.1852 -5.2253

JOB |

Energies

Energy Value Units
SCF Done: -1104.35166379 Eh
Zero-point correction 0.152315 Eh
Thermal correction to Energy 0.164855 Eh
Thermal correction to Enthalpy 0.165799 Eh
Thermal correction to Gibbs Free Energy 0.112228 Eh
Sum of electronic and zero-point Energies -1104.199348 Eh
Sum of electronic and thermal Energies -1104.186809 Eh
Sum of electronic and thermal Enthalpies -1104.185865 Eh
Sum of electronic and thermal Free Energies -1104.239436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2337 -0.0491 0.1644 0.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7579 -101.9220 -93.4322 -11.2914 3.1936 5.4183

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