GENERAL INFO

Title: 000038411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 9
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: -4597.00447497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7311 -0.0024 0.9054 1.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2491 -182.3828 -180.4920 0.0008 -0.5266 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -4597.00447510 Eh
Zero-point correction 0.091103 Eh
Thermal correction to Energy 0.112091 Eh
Thermal correction to Enthalpy 0.113035 Eh
Thermal correction to Gibbs Free Energy 0.037307 Eh
Sum of electronic and zero-point Energies -4596.913373 Eh
Sum of electronic and thermal Energies -4596.892384 Eh
Sum of electronic and thermal Enthalpies -4596.891440 Eh
Sum of electronic and thermal Free Energies -4596.967168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7305 0.0009 -0.9059 1.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2697 -182.3829 -180.3730 -0.0004 0.5579 -0.0018

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