GENERAL INFO

Title: 000070127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1
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: -822.670481241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9494 0.0034 2.3769 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1041 -55.9352 -67.3790 -0.0067 5.5230 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -822.670494969 Eh
Zero-point correction 0.115892 Eh
Thermal correction to Energy 0.124786 Eh
Thermal correction to Enthalpy 0.125730 Eh
Thermal correction to Gibbs Free Energy 0.080353 Eh
Sum of electronic and zero-point Energies -822.554603 Eh
Sum of electronic and thermal Energies -822.545709 Eh
Sum of electronic and thermal Enthalpies -822.544765 Eh
Sum of electronic and thermal Free Energies -822.590142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7795 0.0033 2.5735 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9579 -55.9351 -66.2717 -0.0051 2.8178 -0.0056

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