GENERAL INFO

Title: 000279088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2
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: -917.210258727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7664 -2.6889 0.8980 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1580 -71.2691 -79.8336 5.1993 -1.8479 0.5311

JOB |

Energies

Energy Value Units
SCF Done: -917.210263055 Eh
Zero-point correction 0.161834 Eh
Thermal correction to Energy 0.172338 Eh
Thermal correction to Enthalpy 0.173283 Eh
Thermal correction to Gibbs Free Energy 0.124536 Eh
Sum of electronic and zero-point Energies -917.048429 Eh
Sum of electronic and thermal Energies -917.037925 Eh
Sum of electronic and thermal Enthalpies -917.036981 Eh
Sum of electronic and thermal Free Energies -917.085727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7779 2.6347 1.0154 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0532 -71.4884 -79.8028 6.0504 2.4759 -0.2032

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