GENERAL INFO

Title: 000293526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15F6N3O2
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: -1454.58033656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9988 -3.2003 1.4485 6.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8508 -143.4278 -136.9764 3.9047 -2.7806 -5.5365

JOB |

Energies

Energy Value Units
SCF Done: -1454.58030313 Eh
Zero-point correction 0.284872 Eh
Thermal correction to Energy 0.308508 Eh
Thermal correction to Enthalpy 0.309453 Eh
Thermal correction to Gibbs Free Energy 0.229136 Eh
Sum of electronic and zero-point Energies -1454.295431 Eh
Sum of electronic and thermal Energies -1454.271795 Eh
Sum of electronic and thermal Enthalpies -1454.270850 Eh
Sum of electronic and thermal Free Energies -1454.351167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0280 3.3014 -1.0427 6.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3641 -135.8988 -144.0948 2.3572 -1.8868 6.1468

Report data Creative Commons License
This HTML file Creative Commons License