GENERAL INFO

Title: 000080019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -838.710685107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 4.7106 -0.0001 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7622 -55.5877 -68.0897 -7.2525 -0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -838.710700595 Eh
Zero-point correction 0.104148 Eh
Thermal correction to Energy 0.113062 Eh
Thermal correction to Enthalpy 0.114006 Eh
Thermal correction to Gibbs Free Energy 0.069893 Eh
Sum of electronic and zero-point Energies -838.606552 Eh
Sum of electronic and thermal Energies -838.597639 Eh
Sum of electronic and thermal Enthalpies -838.596694 Eh
Sum of electronic and thermal Free Energies -838.640807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6611 4.6840 0.0001 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0094 -59.7022 -68.0902 12.4929 0.0000 0.0012

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