GENERAL INFO

Title: 000177551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Cl 4 O 2
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: -2525.37546592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8089 -149.2694 -140.5175 0.0008 -0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2525.37546592 Eh
Zero-point correction 0.137396 Eh
Thermal correction to Energy 0.154079 Eh
Thermal correction to Enthalpy 0.155023 Eh
Thermal correction to Gibbs Free Energy 0.091254 Eh
Sum of electronic and zero-point Energies -2525.238070 Eh
Sum of electronic and thermal Energies -2525.221387 Eh
Sum of electronic and thermal Enthalpies -2525.220442 Eh
Sum of electronic and thermal Free Energies -2525.284212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8089 -149.2695 -140.5175 0.0008 0.0002 0.0009

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