GENERAL INFO

Title: 000252150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl2N2
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: -1182.67336821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 4.2201 0.0016 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0674 -59.9616 -59.5262 6.9528 0.0025 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1182.67338905 Eh
Zero-point correction 0.054316 Eh
Thermal correction to Energy 0.061089 Eh
Thermal correction to Enthalpy 0.062033 Eh
Thermal correction to Gibbs Free Energy 0.022065 Eh
Sum of electronic and zero-point Energies -1182.619073 Eh
Sum of electronic and thermal Energies -1182.612300 Eh
Sum of electronic and thermal Enthalpies -1182.611356 Eh
Sum of electronic and thermal Free Energies -1182.651324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3343 4.2097 0.0002 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1149 -60.6836 -59.5263 9.1997 0.0006 0.0001

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