GENERAL INFO

Title: 000103991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 F 13 O 3 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: -2355.79541064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9277 -2.1191 -1.7868 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3600 -186.2832 -193.3003 4.4683 2.8775 -3.3407

JOB |

Energies

Energy Value Units
SCF Done: -2355.79542709 Eh
Zero-point correction 0.332455 Eh
Thermal correction to Energy 0.367755 Eh
Thermal correction to Enthalpy 0.368699 Eh
Thermal correction to Gibbs Free Energy 0.260390 Eh
Sum of electronic and zero-point Energies -2355.462972 Eh
Sum of electronic and thermal Energies -2355.427672 Eh
Sum of electronic and thermal Enthalpies -2355.426728 Eh
Sum of electronic and thermal Free Energies -2355.535037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9550 2.1230 1.7053 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8105 -187.1329 -192.0452 -4.3516 -3.3419 -3.7120

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