GENERAL INFO

Title: 000223261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2
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: -877.953074053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3456 4.3753 -0.0014 6.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1838 -69.1764 -71.0422 -1.6485 -0.0056 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -877.953100817 Eh
Zero-point correction 0.129298 Eh
Thermal correction to Energy 0.139542 Eh
Thermal correction to Enthalpy 0.140486 Eh
Thermal correction to Gibbs Free Energy 0.092840 Eh
Sum of electronic and zero-point Energies -877.823803 Eh
Sum of electronic and thermal Energies -877.813559 Eh
Sum of electronic and thermal Enthalpies -877.812615 Eh
Sum of electronic and thermal Free Energies -877.860260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2175 3.2870 0.0014 6.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3306 -68.8164 -71.0429 4.8854 -0.0053 0.0033

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