GENERAL INFO

Title: 000180012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4
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: -2378.66439056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6807 -0.1203 0.1680 0.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3475 -139.6634 -133.2532 -9.5510 -0.3347 -0.4917

JOB |

Energies

Energy Value Units
SCF Done: -2378.66441490 Eh
Zero-point correction 0.194994 Eh
Thermal correction to Energy 0.212363 Eh
Thermal correction to Enthalpy 0.213307 Eh
Thermal correction to Gibbs Free Energy 0.146826 Eh
Sum of electronic and zero-point Energies -2378.469421 Eh
Sum of electronic and thermal Energies -2378.452052 Eh
Sum of electronic and thermal Enthalpies -2378.451107 Eh
Sum of electronic and thermal Free Energies -2378.517589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6901 -0.0350 -0.1687 0.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5145 -134.4456 -133.2652 12.8267 0.5802 -0.4140

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