GENERAL INFO

Title: 000069576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 3 O 2 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: -896.592958369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 0.0480 0.2306 6.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1624 -64.2766 -67.5460 2.2227 0.6937 0.4564

JOB |

Energies

Energy Value Units
SCF Done: -896.592930103 Eh
Zero-point correction 0.133138 Eh
Thermal correction to Energy 0.146537 Eh
Thermal correction to Enthalpy 0.147481 Eh
Thermal correction to Gibbs Free Energy 0.092182 Eh
Sum of electronic and zero-point Energies -896.459792 Eh
Sum of electronic and thermal Energies -896.446393 Eh
Sum of electronic and thermal Enthalpies -896.445449 Eh
Sum of electronic and thermal Free Energies -896.500749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5173 -0.2249 -0.0731 6.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9636 -64.1012 -67.6225 -2.5100 -0.1109 0.1287

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