GENERAL INFO

Title: 000062832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 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: -897.836993846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7903 -2.1268 0.2542 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8137 -65.6266 -71.7721 2.4952 0.4474 -0.4512

JOB |

Energies

Energy Value Units
SCF Done: -897.836989535 Eh
Zero-point correction 0.118893 Eh
Thermal correction to Energy 0.128467 Eh
Thermal correction to Enthalpy 0.129411 Eh
Thermal correction to Gibbs Free Energy 0.083108 Eh
Sum of electronic and zero-point Energies -897.718097 Eh
Sum of electronic and thermal Energies -897.708523 Eh
Sum of electronic and thermal Enthalpies -897.707579 Eh
Sum of electronic and thermal Free Energies -897.753881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6330 2.3329 -0.0062 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6167 -64.3393 -71.7730 -1.0997 -0.0219 0.0005

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