GENERAL INFO

Title: 000016562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 N 2 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: -870.951532380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8125 2.5298 0.0181 5.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8319 -85.8080 -97.0083 -22.1364 -0.0390 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -870.951532095 Eh
Zero-point correction 0.199841 Eh
Thermal correction to Energy 0.214841 Eh
Thermal correction to Enthalpy 0.215785 Eh
Thermal correction to Gibbs Free Energy 0.156573 Eh
Sum of electronic and zero-point Energies -870.751692 Eh
Sum of electronic and thermal Energies -870.736691 Eh
Sum of electronic and thermal Enthalpies -870.735747 Eh
Sum of electronic and thermal Free Energies -870.794959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8253 -2.5054 -0.0185 5.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9014 -86.4723 -97.0081 21.6663 0.0131 -0.0337

Report data Creative Commons License
This HTML file Creative Commons License