GENERAL INFO

Title: 000178794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104363
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: -2378.64335188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7267 1.8911 -1.2669 3.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8084 -134.8345 -126.3550 1.5412 -0.8616 0.0861

JOB |

Energies

Energy Value Units
SCF Done: -2378.64333673 Eh
Zero-point correction 0.195164 Eh
Thermal correction to Energy 0.212456 Eh
Thermal correction to Enthalpy 0.213401 Eh
Thermal correction to Gibbs Free Energy 0.146121 Eh
Sum of electronic and zero-point Energies -2378.448173 Eh
Sum of electronic and thermal Energies -2378.430880 Eh
Sum of electronic and thermal Enthalpies -2378.429936 Eh
Sum of electronic and thermal Free Energies -2378.497216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7958 -1.8538 -1.1680 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2118 -134.2699 -126.2349 -0.1132 -0.3776 -0.1022

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