GENERAL INFO

Title: 000052735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 O 1
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: -2453.77336541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.7649 0.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8465 -142.3603 -130.5224 0.0046 0.0022 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2453.77336541 Eh
Zero-point correction 0.199277 Eh
Thermal correction to Energy 0.217393 Eh
Thermal correction to Enthalpy 0.218338 Eh
Thermal correction to Gibbs Free Energy 0.147772 Eh
Sum of electronic and zero-point Energies -2453.574088 Eh
Sum of electronic and thermal Energies -2453.555972 Eh
Sum of electronic and thermal Enthalpies -2453.555028 Eh
Sum of electronic and thermal Free Energies -2453.625594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.7649 0.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8465 -142.3603 -130.3005 0.0001 -0.0022 -0.0002

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