GENERAL INFO

Title: 000207926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 1 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: -854.875026455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0186 1.3703 2.9430 4.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1827 -94.0647 -85.5752 0.8855 -7.2480 -4.4880

JOB |

Energies

Energy Value Units
SCF Done: -854.874988183 Eh
Zero-point correction 0.212691 Eh
Thermal correction to Energy 0.227358 Eh
Thermal correction to Enthalpy 0.228302 Eh
Thermal correction to Gibbs Free Energy 0.169280 Eh
Sum of electronic and zero-point Energies -854.662297 Eh
Sum of electronic and thermal Energies -854.647630 Eh
Sum of electronic and thermal Enthalpies -854.646686 Eh
Sum of electronic and thermal Free Energies -854.705708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0174 1.5780 2.8386 4.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1009 -94.1316 -85.0319 0.4159 -5.8641 -5.5821

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