GENERAL INFO

Title: 000216871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14F3N
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: -856.984263092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6349 -4.5923 1.5677 5.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1836 -93.8812 -99.6713 8.7848 -0.1597 0.0967

JOB |

Energies

Energy Value Units
SCF Done: -856.984241369 Eh
Zero-point correction 0.237863 Eh
Thermal correction to Energy 0.256010 Eh
Thermal correction to Enthalpy 0.256954 Eh
Thermal correction to Gibbs Free Energy 0.186482 Eh
Sum of electronic and zero-point Energies -856.746379 Eh
Sum of electronic and thermal Energies -856.728231 Eh
Sum of electronic and thermal Enthalpies -856.727287 Eh
Sum of electronic and thermal Free Energies -856.797759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7823 4.7936 -0.2560 5.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5607 -92.7025 -99.7032 -9.2053 -1.0290 -1.1421

Report data Creative Commons License
This HTML file Creative Commons License