GENERAL INFO

Title: 000285874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33FSi
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: -1093.88162532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4319 -0.0325 2.4712 2.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6852 -129.5515 -139.5311 0.0924 -1.0999 0.0942

JOB |

Energies

Energy Value Units
SCF Done: -1093.88157670 Eh
Zero-point correction 0.476027 Eh
Thermal correction to Energy 0.497547 Eh
Thermal correction to Enthalpy 0.498491 Eh
Thermal correction to Gibbs Free Energy 0.425424 Eh
Sum of electronic and zero-point Energies -1093.405550 Eh
Sum of electronic and thermal Energies -1093.384030 Eh
Sum of electronic and thermal Enthalpies -1093.383086 Eh
Sum of electronic and thermal Free Energies -1093.456153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4318 0.2423 -2.4598 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7126 -129.6142 -139.4065 0.0209 -1.1130 0.9105

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