GENERAL INFO

Title: 000136812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1105.30611371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1473 1.8576 -0.0002 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0499 -100.2529 -101.8590 -5.6803 -0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1105.30610064 Eh
Zero-point correction 0.161055 Eh
Thermal correction to Energy 0.172666 Eh
Thermal correction to Enthalpy 0.173610 Eh
Thermal correction to Gibbs Free Energy 0.122966 Eh
Sum of electronic and zero-point Energies -1105.145046 Eh
Sum of electronic and thermal Energies -1105.133434 Eh
Sum of electronic and thermal Enthalpies -1105.132490 Eh
Sum of electronic and thermal Free Energies -1105.183135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2275 1.7600 0.0002 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7825 -99.4025 -101.8590 5.4668 -0.0003 0.0010

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