GENERAL INFO

Title: 000292017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2
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: -841.084620430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2493 1.7132 0.0709 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4161 -61.0272 -68.5100 1.2334 0.3954 0.5674

JOB |

Energies

Energy Value Units
SCF Done: -841.084642648 Eh
Zero-point correction 0.148893 Eh
Thermal correction to Energy 0.159294 Eh
Thermal correction to Enthalpy 0.160238 Eh
Thermal correction to Gibbs Free Energy 0.112824 Eh
Sum of electronic and zero-point Energies -840.935750 Eh
Sum of electronic and thermal Energies -840.925349 Eh
Sum of electronic and thermal Enthalpies -840.924405 Eh
Sum of electronic and thermal Free Energies -840.971818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 1.5224 0.0007 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4580 -60.0795 -68.5668 0.0371 0.0176 -0.0068

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