GENERAL INFO

Title: 000238346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F3O
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: -913.767359821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6184 -2.7603 0.1099 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3830 -106.0806 -98.8296 -2.1296 -1.1929 -1.4144

JOB |

Energies

Energy Value Units
SCF Done: -913.767278960 Eh
Zero-point correction 0.212502 Eh
Thermal correction to Energy 0.227966 Eh
Thermal correction to Enthalpy 0.228911 Eh
Thermal correction to Gibbs Free Energy 0.168864 Eh
Sum of electronic and zero-point Energies -913.554777 Eh
Sum of electronic and thermal Energies -913.539313 Eh
Sum of electronic and thermal Enthalpies -913.538368 Eh
Sum of electronic and thermal Free Energies -913.598415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6288 -2.7403 0.2936 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3120 -104.9426 -99.4029 1.7935 -1.1849 2.3690

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