GENERAL INFO

Title: 000229470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl6O2
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: -3063.52471418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9304 0.6774 -0.0001 1.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3736 -113.0722 -107.2986 -4.3146 0.0015 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -3063.52471564 Eh
Zero-point correction 0.058102 Eh
Thermal correction to Energy 0.071331 Eh
Thermal correction to Enthalpy 0.072275 Eh
Thermal correction to Gibbs Free Energy 0.015192 Eh
Sum of electronic and zero-point Energies -3063.466614 Eh
Sum of electronic and thermal Energies -3063.453384 Eh
Sum of electronic and thermal Enthalpies -3063.452440 Eh
Sum of electronic and thermal Free Energies -3063.509523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9490 0.6509 0.0001 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2142 -113.0476 -107.2985 4.5111 0.0014 0.0015

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