GENERAL INFO

Title: 000203437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2
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: -839.912303789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9025 -3.0807 -1.0698 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4140 -59.1522 -69.8686 8.3369 2.7677 -0.6946

JOB |

Energies

Energy Value Units
SCF Done: -839.912304851 Eh
Zero-point correction 0.127114 Eh
Thermal correction to Energy 0.136212 Eh
Thermal correction to Enthalpy 0.137156 Eh
Thermal correction to Gibbs Free Energy 0.092375 Eh
Sum of electronic and zero-point Energies -839.785191 Eh
Sum of electronic and thermal Energies -839.776093 Eh
Sum of electronic and thermal Enthalpies -839.775149 Eh
Sum of electronic and thermal Free Energies -839.819930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9218 3.0556 1.0892 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1414 -59.6283 -69.7208 -9.3901 -3.3053 -0.6897

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