GENERAL INFO

Title: 000246598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl4
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: -2377.43036614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3257 1.4223 -1.7572 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2181 -131.7988 -125.8365 -10.7241 6.8246 -3.9991

JOB |

Energies

Energy Value Units
SCF Done: -2377.43036503 Eh
Zero-point correction 0.172504 Eh
Thermal correction to Energy 0.189092 Eh
Thermal correction to Enthalpy 0.190036 Eh
Thermal correction to Gibbs Free Energy 0.125342 Eh
Sum of electronic and zero-point Energies -2377.257861 Eh
Sum of electronic and thermal Energies -2377.241273 Eh
Sum of electronic and thermal Enthalpies -2377.240329 Eh
Sum of electronic and thermal Free Energies -2377.305024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0883 -1.9011 -1.5952 3.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2367 -126.4775 -126.1870 -11.2039 -6.5440 5.5065

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