GENERAL INFO

Title: 000277531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2
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: -1457.50070021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.9158 -0.0001 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7754 -99.2441 -111.8885 -0.0004 0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1457.50070200 Eh
Zero-point correction 0.171390 Eh
Thermal correction to Energy 0.183889 Eh
Thermal correction to Enthalpy 0.184834 Eh
Thermal correction to Gibbs Free Energy 0.131577 Eh
Sum of electronic and zero-point Energies -1457.329312 Eh
Sum of electronic and thermal Energies -1457.316813 Eh
Sum of electronic and thermal Enthalpies -1457.315868 Eh
Sum of electronic and thermal Free Energies -1457.369125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 0.0141 0.0001 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1457 -90.7759 -111.8885 0.0602 -0.0003 0.0011

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