GENERAL INFO

Title: 000092603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 1 O 3
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: -1201.44724594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5581 -1.4774 -0.3121 6.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0109 -107.9045 -99.2148 11.6543 -1.5384 2.7221

JOB |

Energies

Energy Value Units
SCF Done: -1201.44720560 Eh
Zero-point correction 0.173169 Eh
Thermal correction to Energy 0.187375 Eh
Thermal correction to Enthalpy 0.188319 Eh
Thermal correction to Gibbs Free Energy 0.129499 Eh
Sum of electronic and zero-point Energies -1201.274037 Eh
Sum of electronic and thermal Energies -1201.259831 Eh
Sum of electronic and thermal Enthalpies -1201.258886 Eh
Sum of electronic and thermal Free Energies -1201.317707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6444 -1.0642 -0.1063 6.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5060 -108.2587 -99.7423 -14.0869 -1.8714 -3.2850

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