GENERAL INFO

Title: 000171495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 O 1
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: -1106.53931627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1886 -5.8175 0.1458 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9763 -96.9736 -102.3870 -12.3806 -6.2872 -1.5434

JOB |

Energies

Energy Value Units
SCF Done: -1106.53934638 Eh
Zero-point correction 0.182828 Eh
Thermal correction to Energy 0.196260 Eh
Thermal correction to Enthalpy 0.197204 Eh
Thermal correction to Gibbs Free Energy 0.139060 Eh
Sum of electronic and zero-point Energies -1106.356519 Eh
Sum of electronic and thermal Energies -1106.343087 Eh
Sum of electronic and thermal Enthalpies -1106.342143 Eh
Sum of electronic and thermal Free Energies -1106.400287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3028 -5.5900 -1.5274 5.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5237 -95.2857 -101.4332 12.6848 -3.7905 1.9511

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