GENERAL INFO

Title: 000264386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl4
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: -2534.45224741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9425 1.5636 2.0578 3.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0319 -150.9418 -159.7435 -6.2014 -1.6855 -10.0178

JOB |

Energies

Energy Value Units
SCF Done: -2534.45223014 Eh
Zero-point correction 0.284433 Eh
Thermal correction to Energy 0.305568 Eh
Thermal correction to Enthalpy 0.306512 Eh
Thermal correction to Gibbs Free Energy 0.235105 Eh
Sum of electronic and zero-point Energies -2534.167797 Eh
Sum of electronic and thermal Energies -2534.146662 Eh
Sum of electronic and thermal Enthalpies -2534.145718 Eh
Sum of electronic and thermal Free Energies -2534.217125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 2.1974 -1.9221 3.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6590 -149.0047 -156.8348 4.6925 -3.9399 9.0321

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