GENERAL INFO

Title: 000136425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -761.553232319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3801 1.4445 -1.9125 5.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3637 -75.1662 -86.5124 7.0846 -2.3008 -2.3769

JOB |

Energies

Energy Value Units
SCF Done: -761.553221769 Eh
Zero-point correction 0.188762 Eh
Thermal correction to Energy 0.202649 Eh
Thermal correction to Enthalpy 0.203593 Eh
Thermal correction to Gibbs Free Energy 0.146148 Eh
Sum of electronic and zero-point Energies -761.364460 Eh
Sum of electronic and thermal Energies -761.350573 Eh
Sum of electronic and thermal Enthalpies -761.349629 Eh
Sum of electronic and thermal Free Energies -761.407074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5498 1.9325 0.3937 5.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2320 -74.5116 -86.1952 -6.7898 0.1994 -2.3250

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