GENERAL INFO

Title: 000142250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 1 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: -584.671292902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8598 -0.0006 0.0000 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2575 -49.6549 -49.6555 0.0017 -0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -584.671314164 Eh
Zero-point correction 0.121954 Eh
Thermal correction to Energy 0.132686 Eh
Thermal correction to Enthalpy 0.133631 Eh
Thermal correction to Gibbs Free Energy 0.086070 Eh
Sum of electronic and zero-point Energies -584.549360 Eh
Sum of electronic and thermal Energies -584.538628 Eh
Sum of electronic and thermal Enthalpies -584.537684 Eh
Sum of electronic and thermal Free Energies -584.585245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8596 0.0002 -0.0003 1.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2053 -49.6545 -49.6551 -0.0006 0.0006 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License