GENERAL INFO

Title: 000143902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 O 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: -814.556256325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8368 4.0223 -0.1335 4.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6655 -76.4114 -80.8236 1.3978 -0.3556 0.1581

JOB |

Energies

Energy Value Units
SCF Done: -814.556258040 Eh
Zero-point correction 0.196828 Eh
Thermal correction to Energy 0.211123 Eh
Thermal correction to Enthalpy 0.212067 Eh
Thermal correction to Gibbs Free Energy 0.154255 Eh
Sum of electronic and zero-point Energies -814.359430 Eh
Sum of electronic and thermal Energies -814.345135 Eh
Sum of electronic and thermal Enthalpies -814.344191 Eh
Sum of electronic and thermal Free Energies -814.402003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 -4.0129 0.1472 4.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6943 -76.8997 -80.8255 -0.4718 0.3205 0.1601

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