GENERAL INFO

Title: 000284020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O
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: -915.081759436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2024 1.0926 0.0424 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0174 -69.9267 -75.5039 -14.9522 0.0538 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -915.081736862 Eh
Zero-point correction 0.131753 Eh
Thermal correction to Energy 0.142055 Eh
Thermal correction to Enthalpy 0.142999 Eh
Thermal correction to Gibbs Free Energy 0.095699 Eh
Sum of electronic and zero-point Energies -914.949984 Eh
Sum of electronic and thermal Energies -914.939682 Eh
Sum of electronic and thermal Enthalpies -914.938738 Eh
Sum of electronic and thermal Free Energies -914.986038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1145 1.3878 0.0444 4.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7609 -72.7736 -75.5031 -15.0423 0.1143 -0.0621

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