GENERAL INFO

Title: 000277530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl4
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: -2415.46999981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -2.7755 0.0004 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9941 -130.0386 -144.4158 -0.0053 0.0103 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2415.46999982 Eh
Zero-point correction 0.179473 Eh
Thermal correction to Energy 0.195520 Eh
Thermal correction to Enthalpy 0.196464 Eh
Thermal correction to Gibbs Free Energy 0.135622 Eh
Sum of electronic and zero-point Energies -2415.290527 Eh
Sum of electronic and thermal Energies -2415.274480 Eh
Sum of electronic and thermal Enthalpies -2415.273536 Eh
Sum of electronic and thermal Free Energies -2415.334378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7755 0.0000 0.0000 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5357 -119.9941 -144.4158 0.0001 0.0000 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License