GENERAL INFO

Title: 000187777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -2377.44361622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4042 -119.4887 -136.9763 9.0135 0.0034 0.0390

JOB |

Energies

Energy Value Units
SCF Done: -2377.44364027 Eh
Zero-point correction 0.172725 Eh
Thermal correction to Energy 0.189301 Eh
Thermal correction to Enthalpy 0.190245 Eh
Thermal correction to Gibbs Free Energy 0.125180 Eh
Sum of electronic and zero-point Energies -2377.270915 Eh
Sum of electronic and thermal Energies -2377.254339 Eh
Sum of electronic and thermal Enthalpies -2377.253395 Eh
Sum of electronic and thermal Free Energies -2377.318460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9644 -118.9249 -136.9766 7.3446 -0.0002 -0.0001

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