GENERAL INFO

Title: 000014480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9295
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: -1076.96488400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -2.2812 -1.4157 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4150 -53.0091 -49.5890 -3.5522 4.7128 0.3867

JOB |

Energies

Energy Value Units
SCF Done: -1076.96487139 Eh
Zero-point correction 0.112500 Eh
Thermal correction to Energy 0.120125 Eh
Thermal correction to Enthalpy 0.121069 Eh
Thermal correction to Gibbs Free Energy 0.079322 Eh
Sum of electronic and zero-point Energies -1076.852372 Eh
Sum of electronic and thermal Energies -1076.844746 Eh
Sum of electronic and thermal Enthalpies -1076.843802 Eh
Sum of electronic and thermal Free Energies -1076.885549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 2.1395 1.7307 2.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5988 -50.7226 -48.5540 3.7186 -2.7959 -0.9237

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