GENERAL INFO

Title: 000287594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184728
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: -917.195049564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1134 1.3058 0.0042 1.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9927 -68.9409 -80.4117 -13.8909 -0.0025 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -917.195013910 Eh
Zero-point correction 0.159282 Eh
Thermal correction to Energy 0.170358 Eh
Thermal correction to Enthalpy 0.171302 Eh
Thermal correction to Gibbs Free Energy 0.121008 Eh
Sum of electronic and zero-point Energies -917.035731 Eh
Sum of electronic and thermal Energies -917.024656 Eh
Sum of electronic and thermal Enthalpies -917.023712 Eh
Sum of electronic and thermal Free Energies -917.074006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -1.3100 0.0051 1.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3245 -67.9645 -80.4118 -12.0523 0.0051 -0.0141

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