GENERAL INFO

Title: 000220964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl2
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: -1113.74148990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7998 1.7710 -0.3319 2.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6451 -55.8854 -53.8557 2.8583 -0.6545 0.5078

JOB |

Energies

Energy Value Units
SCF Done: -1113.74152117 Eh
Zero-point correction 0.093490 Eh
Thermal correction to Energy 0.101241 Eh
Thermal correction to Enthalpy 0.102185 Eh
Thermal correction to Gibbs Free Energy 0.060398 Eh
Sum of electronic and zero-point Energies -1113.648031 Eh
Sum of electronic and thermal Energies -1113.640280 Eh
Sum of electronic and thermal Enthalpies -1113.639336 Eh
Sum of electronic and thermal Free Energies -1113.681123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 -0.9455 1.3993 2.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9937 -53.8521 -55.0696 -0.5654 1.6178 0.5296

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