GENERAL INFO

Title: 000042954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1457.53353869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8900 0.0913 0.0000 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6709 -100.3499 -111.6501 1.0617 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1457.53354842 Eh
Zero-point correction 0.172003 Eh
Thermal correction to Energy 0.184295 Eh
Thermal correction to Enthalpy 0.185240 Eh
Thermal correction to Gibbs Free Energy 0.132663 Eh
Sum of electronic and zero-point Energies -1457.361545 Eh
Sum of electronic and thermal Energies -1457.349253 Eh
Sum of electronic and thermal Enthalpies -1457.348309 Eh
Sum of electronic and thermal Free Energies -1457.400885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 -0.0074 0.0000 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8452 -100.2760 -111.6499 -1.0848 0.0000 0.0004

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