GENERAL INFO

Title: 000040484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25608
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: -4597.00709121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1446 0.0001 0.0000 1.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3184 -182.2738 -184.5295 -0.0013 -0.0008 -0.0436

JOB |

Energies

Energy Value Units
SCF Done: -4597.00705804 Eh
Zero-point correction 0.091061 Eh
Thermal correction to Energy 0.112079 Eh
Thermal correction to Enthalpy 0.113023 Eh
Thermal correction to Gibbs Free Energy 0.037502 Eh
Sum of electronic and zero-point Energies -4596.915997 Eh
Sum of electronic and thermal Energies -4596.894979 Eh
Sum of electronic and thermal Enthalpies -4596.894035 Eh
Sum of electronic and thermal Free Energies -4596.969556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1446 0.0001 0.0001 1.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0232 -182.2933 -184.5115 -0.0010 -0.0015 -0.2097

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