GENERAL INFO

Title: 000274212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.50257996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9262 -5.6960 -1.4088 10.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5644 -106.8176 -107.9129 9.9169 -0.1780 1.1038

JOB |

Energies

Energy Value Units
SCF Done: -1144.50260573 Eh
Zero-point correction 0.183156 Eh
Thermal correction to Energy 0.199592 Eh
Thermal correction to Enthalpy 0.200536 Eh
Thermal correction to Gibbs Free Energy 0.137117 Eh
Sum of electronic and zero-point Energies -1144.319450 Eh
Sum of electronic and thermal Energies -1144.303014 Eh
Sum of electronic and thermal Enthalpies -1144.302070 Eh
Sum of electronic and thermal Free Energies -1144.365488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9930 5.7650 0.0013 10.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1075 -103.9326 -108.0801 -10.7053 -0.0303 0.0162

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