GENERAL INFO

Title: 000243411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HCl7O
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: -3523.84989315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8447 0.4835 -0.7512 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3506 -135.5213 -124.4962 5.0159 -0.4172 -1.2197

JOB |

Energies

Energy Value Units
SCF Done: -3523.84993105 Eh
Zero-point correction 0.056977 Eh
Thermal correction to Energy 0.071814 Eh
Thermal correction to Enthalpy 0.072758 Eh
Thermal correction to Gibbs Free Energy 0.013286 Eh
Sum of electronic and zero-point Energies -3523.792954 Eh
Sum of electronic and thermal Energies -3523.778117 Eh
Sum of electronic and thermal Enthalpies -3523.777173 Eh
Sum of electronic and thermal Free Energies -3523.836645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5287 -1.1439 -0.7461 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4429 -138.8749 -124.4333 2.5284 0.7326 1.0500

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