GENERAL INFO

Title: 000247432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6Cl6O2
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: -3138.41200984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1479 0.0001 0.0005 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1167 -133.1520 -118.1391 -0.0001 0.0000 2.0104

JOB |

Energies

Energy Value Units
SCF Done: -3138.41200708 Eh
Zero-point correction 0.046898 Eh
Thermal correction to Energy 0.061276 Eh
Thermal correction to Enthalpy 0.062220 Eh
Thermal correction to Gibbs Free Energy 0.004007 Eh
Sum of electronic and zero-point Energies -3138.365109 Eh
Sum of electronic and thermal Energies -3138.350731 Eh
Sum of electronic and thermal Enthalpies -3138.349787 Eh
Sum of electronic and thermal Free Energies -3138.408001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1480 -0.0002 0.0005 1.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8978 -133.0423 -118.2486 -0.0009 0.0001 -2.3828

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