GENERAL INFO

Title: 000086361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53632
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: -2378.66316550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2184 -2.2423 -0.7605 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3990 -130.5859 -134.9250 5.3290 3.9969 2.0169

JOB |

Energies

Energy Value Units
SCF Done: -2378.66310713 Eh
Zero-point correction 0.194748 Eh
Thermal correction to Energy 0.212194 Eh
Thermal correction to Enthalpy 0.213138 Eh
Thermal correction to Gibbs Free Energy 0.145211 Eh
Sum of electronic and zero-point Energies -2378.468359 Eh
Sum of electronic and thermal Energies -2378.450913 Eh
Sum of electronic and thermal Enthalpies -2378.449969 Eh
Sum of electronic and thermal Free Energies -2378.517896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1262 -2.2336 -1.0968 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5613 -130.2368 -133.9965 5.7695 5.1813 3.0924

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