GENERAL INFO

Title: 000158754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 3 O 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: -762.663983461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0627 0.8509 1.0203 6.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1034 -85.8356 -81.5023 4.2048 -0.4294 0.1171

JOB |

Energies

Energy Value Units
SCF Done: -762.663937749 Eh
Zero-point correction 0.207479 Eh
Thermal correction to Energy 0.223034 Eh
Thermal correction to Enthalpy 0.223978 Eh
Thermal correction to Gibbs Free Energy 0.161287 Eh
Sum of electronic and zero-point Energies -762.456459 Eh
Sum of electronic and thermal Energies -762.440904 Eh
Sum of electronic and thermal Enthalpies -762.439959 Eh
Sum of electronic and thermal Free Energies -762.502651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0849 1.0978 0.5393 6.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0287 -85.1213 -81.9482 4.3764 -1.3951 1.4470

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