GENERAL INFO

Title: 000067748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 F 2 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: -647.156688048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 3.8693 0.0045 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0510 -55.2033 -52.3974 -0.0511 -3.7234 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -647.156687493 Eh
Zero-point correction 0.135708 Eh
Thermal correction to Energy 0.145943 Eh
Thermal correction to Enthalpy 0.146887 Eh
Thermal correction to Gibbs Free Energy 0.099299 Eh
Sum of electronic and zero-point Energies -647.020979 Eh
Sum of electronic and thermal Energies -647.010744 Eh
Sum of electronic and thermal Enthalpies -647.009800 Eh
Sum of electronic and thermal Free Energies -647.057389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 3.8694 -0.0009 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0664 -54.9927 -52.3817 -0.0038 -3.7346 0.0027

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