GENERAL INFO

Title: 000211762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2
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: -1569.27712501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2734 -1.4405 -1.2880 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1606 -116.2251 -119.9013 -4.5121 -5.1014 -4.1227

JOB |

Energies

Energy Value Units
SCF Done: -1569.27714293 Eh
Zero-point correction 0.224029 Eh
Thermal correction to Energy 0.240806 Eh
Thermal correction to Enthalpy 0.241750 Eh
Thermal correction to Gibbs Free Energy 0.177233 Eh
Sum of electronic and zero-point Energies -1569.053114 Eh
Sum of electronic and thermal Energies -1569.036337 Eh
Sum of electronic and thermal Enthalpies -1569.035393 Eh
Sum of electronic and thermal Free Energies -1569.099910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2856 -1.0988 1.5724 2.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1767 -113.7531 -121.7720 1.3366 -7.1523 2.1619

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