GENERAL INFO

Title: 000069254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42469
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: -859.800751185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 -5.3539 -0.0263 5.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5370 -63.2137 -68.3323 -5.9242 -0.1021 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -859.800745179 Eh
Zero-point correction 0.115480 Eh
Thermal correction to Energy 0.123503 Eh
Thermal correction to Enthalpy 0.124448 Eh
Thermal correction to Gibbs Free Energy 0.082185 Eh
Sum of electronic and zero-point Energies -859.685266 Eh
Sum of electronic and thermal Energies -859.677242 Eh
Sum of electronic and thermal Enthalpies -859.676298 Eh
Sum of electronic and thermal Free Energies -859.718561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1474 5.0552 0.0306 5.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3243 -63.7835 -68.3314 6.4331 0.1174 -0.0291

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