GENERAL INFO

Title: 000266466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15F3N2O
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: -949.465208064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8685 1.5418 -0.9774 5.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9477 -106.4968 -106.6099 -17.0135 6.9131 -5.3101

JOB |

Energies

Energy Value Units
SCF Done: -949.465206038 Eh
Zero-point correction 0.256308 Eh
Thermal correction to Energy 0.273875 Eh
Thermal correction to Enthalpy 0.274819 Eh
Thermal correction to Gibbs Free Energy 0.208056 Eh
Sum of electronic and zero-point Energies -949.208898 Eh
Sum of electronic and thermal Energies -949.191331 Eh
Sum of electronic and thermal Enthalpies -949.190387 Eh
Sum of electronic and thermal Free Energies -949.257150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8818 -1.4461 1.0538 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1781 -107.4728 -106.2282 16.3708 -7.3258 -5.2427

Report data Creative Commons License
This HTML file Creative Commons License