GENERAL INFO

Title: 000086360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53648
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: -2378.66248742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9524 0.7368 0.6254 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4548 -133.9322 -134.7366 -8.3948 -6.1638 1.9751

JOB |

Energies

Energy Value Units
SCF Done: -2378.66255334 Eh
Zero-point correction 0.195020 Eh
Thermal correction to Energy 0.212357 Eh
Thermal correction to Enthalpy 0.213301 Eh
Thermal correction to Gibbs Free Energy 0.146831 Eh
Sum of electronic and zero-point Energies -2378.467533 Eh
Sum of electronic and thermal Energies -2378.450196 Eh
Sum of electronic and thermal Enthalpies -2378.449252 Eh
Sum of electronic and thermal Free Energies -2378.515722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9098 -0.7802 -0.7573 3.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1050 -133.6807 -133.8487 8.2465 7.9679 2.5544

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