GENERAL INFO

Title: 000016327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1420.64354891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 3.1900 -0.4783 3.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4615 -101.5487 -102.1127 -0.1986 -4.5447 -0.0634

JOB |

Energies

Energy Value Units
SCF Done: -1420.64355466 Eh
Zero-point correction 0.186779 Eh
Thermal correction to Energy 0.199808 Eh
Thermal correction to Enthalpy 0.200752 Eh
Thermal correction to Gibbs Free Energy 0.145334 Eh
Sum of electronic and zero-point Energies -1420.456775 Eh
Sum of electronic and thermal Energies -1420.443747 Eh
Sum of electronic and thermal Enthalpies -1420.442803 Eh
Sum of electronic and thermal Free Energies -1420.498220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.2269 -0.0011 3.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2677 -99.2969 -102.2965 -0.0137 4.1550 0.0006

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