GENERAL INFO

Title: 000247911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2
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: -1336.13765801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2981 1.8622 0.0008 3.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5998 -85.3128 -83.7296 0.1084 0.0030 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1336.13765033 Eh
Zero-point correction 0.101380 Eh
Thermal correction to Energy 0.110755 Eh
Thermal correction to Enthalpy 0.111699 Eh
Thermal correction to Gibbs Free Energy 0.065050 Eh
Sum of electronic and zero-point Energies -1336.036270 Eh
Sum of electronic and thermal Energies -1336.026896 Eh
Sum of electronic and thermal Enthalpies -1336.025951 Eh
Sum of electronic and thermal Free Energies -1336.072600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5128 -2.8337 0.0008 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3813 -77.4581 -83.7301 2.9206 -0.0023 0.0034

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