GENERAL INFO

Title: 000211823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2
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: -839.913039809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7634 -1.7935 -0.3204 7.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9054 -58.0970 -67.0378 1.2091 -0.7588 0.7765

JOB |

Energies

Energy Value Units
SCF Done: -839.913047122 Eh
Zero-point correction 0.128733 Eh
Thermal correction to Energy 0.137073 Eh
Thermal correction to Enthalpy 0.138017 Eh
Thermal correction to Gibbs Free Energy 0.094939 Eh
Sum of electronic and zero-point Energies -839.784314 Eh
Sum of electronic and thermal Energies -839.775974 Eh
Sum of electronic and thermal Enthalpies -839.775030 Eh
Sum of electronic and thermal Free Energies -839.818108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5967 -2.3451 0.2233 7.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9388 -58.6973 -67.0841 -1.7292 -0.7685 -0.6344

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