GENERAL INFO

Title: 000157859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 1 O 2
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: -1160.76048951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3745 -7.3460 1.1493 8.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2370 -132.4858 -125.7649 -22.3231 13.9242 -11.0415

JOB |

Energies

Energy Value Units
SCF Done: -1160.76048443 Eh
Zero-point correction 0.292548 Eh
Thermal correction to Energy 0.314264 Eh
Thermal correction to Enthalpy 0.315209 Eh
Thermal correction to Gibbs Free Energy 0.238166 Eh
Sum of electronic and zero-point Energies -1160.467937 Eh
Sum of electronic and thermal Energies -1160.446220 Eh
Sum of electronic and thermal Enthalpies -1160.445276 Eh
Sum of electronic and thermal Free Energies -1160.522318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6124 6.6341 -4.1667 8.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2000 -115.6604 -140.4857 -23.2914 3.8571 4.6846

Report data Creative Commons License
This HTML file Creative Commons License