GENERAL INFO

Title: 000191258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 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: -1414.65785060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 0.0000 0.0000 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6809 -96.8047 -95.9144 -0.0001 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1414.65785061 Eh
Zero-point correction 0.155546 Eh
Thermal correction to Energy 0.168256 Eh
Thermal correction to Enthalpy 0.169200 Eh
Thermal correction to Gibbs Free Energy 0.115976 Eh
Sum of electronic and zero-point Energies -1414.502304 Eh
Sum of electronic and thermal Energies -1414.489595 Eh
Sum of electronic and thermal Enthalpies -1414.488650 Eh
Sum of electronic and thermal Free Energies -1414.541875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 0.0000 0.0000 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2171 -96.8047 -95.9144 0.0000 0.0003 0.0000

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