GENERAL INFO

Title: 000208048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -894.120139724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6194 1.7571 -2.5989 5.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9213 -95.8298 -99.4967 -11.1326 5.7130 -3.3265

JOB |

Energies

Energy Value Units
SCF Done: -894.120130904 Eh
Zero-point correction 0.240862 Eh
Thermal correction to Energy 0.256515 Eh
Thermal correction to Enthalpy 0.257459 Eh
Thermal correction to Gibbs Free Energy 0.195406 Eh
Sum of electronic and zero-point Energies -893.879269 Eh
Sum of electronic and thermal Energies -893.863616 Eh
Sum of electronic and thermal Enthalpies -893.862672 Eh
Sum of electronic and thermal Free Energies -893.924725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8177 2.7971 0.3816 5.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3154 -92.1447 -101.6932 11.1988 -2.9957 -0.2014

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