GENERAL INFO

Title: 000009962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -700.172405359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8150 2.5370 -0.1262 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9233 -65.4732 -69.2670 6.4909 -0.3112 0.1474

JOB |

Energies

Energy Value Units
SCF Done: -700.172413198 Eh
Zero-point correction 0.165454 Eh
Thermal correction to Energy 0.177071 Eh
Thermal correction to Enthalpy 0.178015 Eh
Thermal correction to Gibbs Free Energy 0.126521 Eh
Sum of electronic and zero-point Energies -700.006959 Eh
Sum of electronic and thermal Energies -699.995342 Eh
Sum of electronic and thermal Enthalpies -699.994398 Eh
Sum of electronic and thermal Free Energies -700.045892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7868 -2.5459 0.1281 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2866 -65.6612 -69.2681 -5.6592 0.2653 0.1602

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