GENERAL INFO

Title: 000087297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 6 Si 1
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: -3087.32661701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5708 -0.0009 -0.0009 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3842 -96.6741 -96.6742 0.0024 0.0025 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -3087.32659709 Eh
Zero-point correction 0.013361 Eh
Thermal correction to Energy 0.024408 Eh
Thermal correction to Enthalpy 0.025352 Eh
Thermal correction to Gibbs Free Energy -0.026200 Eh
Sum of electronic and zero-point Energies -3087.313236 Eh
Sum of electronic and thermal Energies -3087.302189 Eh
Sum of electronic and thermal Enthalpies -3087.301245 Eh
Sum of electronic and thermal Free Energies -3087.352798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 -0.0005 -0.0011 0.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3082 -96.6749 -96.6729 -0.0016 -0.0027 0.0009

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