GENERAL INFO

Title: 000121143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 3 N 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: -780.946843294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5567 -1.1318 0.5336 3.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6495 -81.5837 -91.4168 10.8193 2.0710 -3.2360

JOB |

Energies

Energy Value Units
SCF Done: -780.946875504 Eh
Zero-point correction 0.228681 Eh
Thermal correction to Energy 0.243083 Eh
Thermal correction to Enthalpy 0.244027 Eh
Thermal correction to Gibbs Free Energy 0.187608 Eh
Sum of electronic and zero-point Energies -780.718195 Eh
Sum of electronic and thermal Energies -780.703793 Eh
Sum of electronic and thermal Enthalpies -780.702848 Eh
Sum of electronic and thermal Free Energies -780.759268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5508 1.1657 -0.4996 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6913 -81.3346 -91.6221 -10.5572 -2.2241 -2.9911

Report data Creative Commons License
This HTML file Creative Commons License