GENERAL INFO

Title: 000083400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55416
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: -1420.64917949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4750 -0.8955 -2.2509 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1858 -100.4338 -103.9823 -10.3774 1.0748 8.2871

JOB |

Energies

Energy Value Units
SCF Done: -1420.64920035 Eh
Zero-point correction 0.187147 Eh
Thermal correction to Energy 0.200209 Eh
Thermal correction to Enthalpy 0.201153 Eh
Thermal correction to Gibbs Free Energy 0.144771 Eh
Sum of electronic and zero-point Energies -1420.462054 Eh
Sum of electronic and thermal Energies -1420.448991 Eh
Sum of electronic and thermal Enthalpies -1420.448047 Eh
Sum of electronic and thermal Free Energies -1420.504429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4126 -0.0437 2.4334 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5497 -102.8430 -97.5031 12.3144 0.9349 7.3750

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