GENERAL INFO

Title: 000075169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 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: -1076.96350539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -3.3552 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7190 -53.7301 -50.6975 3.9484 -0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1076.96351082 Eh
Zero-point correction 0.111699 Eh
Thermal correction to Energy 0.119455 Eh
Thermal correction to Enthalpy 0.120399 Eh
Thermal correction to Gibbs Free Energy 0.079082 Eh
Sum of electronic and zero-point Energies -1076.851812 Eh
Sum of electronic and thermal Energies -1076.844056 Eh
Sum of electronic and thermal Enthalpies -1076.843112 Eh
Sum of electronic and thermal Free Energies -1076.884429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 3.3549 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8823 -49.5670 -49.1188 -3.2860 0.0006 0.0003

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