GENERAL INFO

Title: 000074275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2
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: -1459.91610550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2080 0.0000 1.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1438 -96.2980 -112.0448 0.0004 -22.6140 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1459.91611341 Eh
Zero-point correction 0.215582 Eh
Thermal correction to Energy 0.230122 Eh
Thermal correction to Enthalpy 0.231066 Eh
Thermal correction to Gibbs Free Energy 0.170810 Eh
Sum of electronic and zero-point Energies -1459.700532 Eh
Sum of electronic and thermal Energies -1459.685992 Eh
Sum of electronic and thermal Enthalpies -1459.685048 Eh
Sum of electronic and thermal Free Energies -1459.745303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2082 0.0000 1.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5108 -96.1230 -109.6775 -0.0001 -21.5719 0.0000

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