GENERAL INFO

Title: 000012084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -859.801303123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4586 -3.7123 0.0253 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3145 -56.2020 -68.3288 12.1386 -0.0855 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -859.801296115 Eh
Zero-point correction 0.115478 Eh
Thermal correction to Energy 0.123520 Eh
Thermal correction to Enthalpy 0.124464 Eh
Thermal correction to Gibbs Free Energy 0.082098 Eh
Sum of electronic and zero-point Energies -859.685818 Eh
Sum of electronic and thermal Energies -859.677777 Eh
Sum of electronic and thermal Enthalpies -859.676832 Eh
Sum of electronic and thermal Free Energies -859.719198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5279 3.7031 0.0261 3.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4420 -56.8910 -68.3286 13.8148 0.0968 -0.0142

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