GENERAL INFO

Title: 000096516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64247
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: -2378.65292593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2919 -0.3290 -1.8204 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8133 -147.7309 -121.4146 3.1872 6.6201 2.2911

JOB |

Energies

Energy Value Units
SCF Done: -2378.65301918 Eh
Zero-point correction 0.196003 Eh
Thermal correction to Energy 0.212872 Eh
Thermal correction to Enthalpy 0.213817 Eh
Thermal correction to Gibbs Free Energy 0.147906 Eh
Sum of electronic and zero-point Energies -2378.457016 Eh
Sum of electronic and thermal Energies -2378.440147 Eh
Sum of electronic and thermal Enthalpies -2378.439203 Eh
Sum of electronic and thermal Free Energies -2378.505114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 -0.2384 1.8785 2.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5443 -147.2950 -120.1909 -3.4890 6.8949 -0.2277

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