GENERAL INFO

Title: 000011365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -898.999075291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7364 -1.4323 1.0028 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4667 -71.6477 -73.7224 -3.1170 2.2568 6.7482

JOB |

Energies

Energy Value Units
SCF Done: -898.999081067 Eh
Zero-point correction 0.140910 Eh
Thermal correction to Energy 0.151589 Eh
Thermal correction to Enthalpy 0.152534 Eh
Thermal correction to Gibbs Free Energy 0.103068 Eh
Sum of electronic and zero-point Energies -898.858172 Eh
Sum of electronic and thermal Energies -898.847492 Eh
Sum of electronic and thermal Enthalpies -898.846547 Eh
Sum of electronic and thermal Free Energies -898.896013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5557 1.6590 -0.7336 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5932 -75.2591 -71.3571 1.2007 -0.6416 7.0492

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