GENERAL INFO

Title: 000026988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 Cl 12
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: -5900.14069547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2727 1.1907 0.8465 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5329 -205.9091 -205.0384 -1.6676 0.2458 0.8424

JOB |

Energies

Energy Value Units
SCF Done: -5900.14060342 Eh
Zero-point correction 0.071799 Eh
Thermal correction to Energy 0.095026 Eh
Thermal correction to Enthalpy 0.095970 Eh
Thermal correction to Gibbs Free Energy 0.018797 Eh
Sum of electronic and zero-point Energies -5900.068804 Eh
Sum of electronic and thermal Energies -5900.045577 Eh
Sum of electronic and thermal Enthalpies -5900.044633 Eh
Sum of electronic and thermal Free Energies -5900.121806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3056 1.0830 0.9709 1.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5672 -205.9851 -204.8240 -1.6498 -0.3050 0.6788

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