GENERAL INFO

Title: 000214641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4ClNO2
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: -1047.85593467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7844 -2.5503 -0.0001 3.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1428 -90.0569 -86.7565 10.5057 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1047.85593167 Eh
Zero-point correction 0.112629 Eh
Thermal correction to Energy 0.123700 Eh
Thermal correction to Enthalpy 0.124644 Eh
Thermal correction to Gibbs Free Energy 0.074909 Eh
Sum of electronic and zero-point Energies -1047.743302 Eh
Sum of electronic and thermal Energies -1047.732232 Eh
Sum of electronic and thermal Enthalpies -1047.731288 Eh
Sum of electronic and thermal Free Energies -1047.781022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7731 -2.5582 0.0001 3.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8714 -89.8765 -86.7565 -9.3066 -0.0001 -0.0004

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