GENERAL INFO

Title: 000090689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1419.46729066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1634 0.0001 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8376 -95.6893 -107.4860 0.0002 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1419.46729066 Eh
Zero-point correction 0.165584 Eh
Thermal correction to Energy 0.177392 Eh
Thermal correction to Enthalpy 0.178336 Eh
Thermal correction to Gibbs Free Energy 0.127062 Eh
Sum of electronic and zero-point Energies -1419.301707 Eh
Sum of electronic and thermal Energies -1419.289899 Eh
Sum of electronic and thermal Enthalpies -1419.288954 Eh
Sum of electronic and thermal Free Energies -1419.340229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1634 -0.0001 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8376 -93.0777 -107.4860 0.0000 0.0001 0.0005

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