GENERAL INFO

Title: 000211830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12F3NO3
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: -1119.26099335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9424 0.2344 2.8295 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7036 -119.5698 -132.8255 5.0332 8.8096 6.1110

JOB |

Energies

Energy Value Units
SCF Done: -1119.26094199 Eh
Zero-point correction 0.234921 Eh
Thermal correction to Energy 0.254581 Eh
Thermal correction to Enthalpy 0.255525 Eh
Thermal correction to Gibbs Free Energy 0.184069 Eh
Sum of electronic and zero-point Energies -1119.026021 Eh
Sum of electronic and thermal Energies -1119.006361 Eh
Sum of electronic and thermal Enthalpies -1119.005417 Eh
Sum of electronic and thermal Free Energies -1119.076873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 -2.0186 -2.0709 2.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3490 -132.3932 -120.7212 6.9647 9.6144 -5.8243

Report data Creative Commons License
This HTML file Creative Commons License