GENERAL INFO

Title: 000240700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6ClNO3
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: -1200.27866861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5724 0.3761 -0.0023 4.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8842 -95.9725 -105.4429 8.3407 -0.0113 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1200.27864239 Eh
Zero-point correction 0.152633 Eh
Thermal correction to Energy 0.165442 Eh
Thermal correction to Enthalpy 0.166386 Eh
Thermal correction to Gibbs Free Energy 0.112150 Eh
Sum of electronic and zero-point Energies -1200.126010 Eh
Sum of electronic and thermal Energies -1200.113201 Eh
Sum of electronic and thermal Enthalpies -1200.112256 Eh
Sum of electronic and thermal Free Energies -1200.166492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5864 -0.1062 0.0023 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7635 -95.1406 -105.4429 -6.5842 0.0118 -0.0007

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