GENERAL INFO

Title: 000074054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -876.767509276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5453 -1.3702 0.0001 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4686 -65.2822 -72.2059 -0.2779 0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -876.767552062 Eh
Zero-point correction 0.111137 Eh
Thermal correction to Energy 0.119140 Eh
Thermal correction to Enthalpy 0.120085 Eh
Thermal correction to Gibbs Free Energy 0.077577 Eh
Sum of electronic and zero-point Energies -876.656415 Eh
Sum of electronic and thermal Energies -876.648412 Eh
Sum of electronic and thermal Enthalpies -876.647467 Eh
Sum of electronic and thermal Free Energies -876.689975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6369 0.9242 0.0001 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7671 -65.1709 -72.2069 0.9225 0.0001 0.0007

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