GENERAL INFO

Title: 000124512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 1 N 2 O 2
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: -1180.47465076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0133 -5.6486 -0.0002 7.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7984 -101.1436 -107.3157 14.5871 0.0004 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1180.47465102 Eh
Zero-point correction 0.164673 Eh
Thermal correction to Energy 0.177902 Eh
Thermal correction to Enthalpy 0.178847 Eh
Thermal correction to Gibbs Free Energy 0.124626 Eh
Sum of electronic and zero-point Energies -1180.309978 Eh
Sum of electronic and thermal Energies -1180.296749 Eh
Sum of electronic and thermal Enthalpies -1180.295805 Eh
Sum of electronic and thermal Free Energies -1180.350025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1723 -5.5031 -0.0002 7.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8658 -100.7959 -107.3158 17.0247 0.0013 -0.0050

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