GENERAL INFO

Title: 000275464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191936
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: -917.233505987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4926 3.5848 -0.0009 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6301 -71.0253 -80.2665 9.1557 0.0062 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -917.233505350 Eh
Zero-point correction 0.160983 Eh
Thermal correction to Energy 0.171701 Eh
Thermal correction to Enthalpy 0.172645 Eh
Thermal correction to Gibbs Free Energy 0.124636 Eh
Sum of electronic and zero-point Energies -917.072523 Eh
Sum of electronic and thermal Energies -917.061805 Eh
Sum of electronic and thermal Enthalpies -917.060861 Eh
Sum of electronic and thermal Free Energies -917.108869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4672 3.6023 0.0004 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7549 -71.3011 -80.2665 -7.9560 0.0029 -0.0025

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