GENERAL INFO

Title: 000012871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 3 N 5
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: -884.347162701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4586 0.1134 -0.0030 7.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1789 -74.5159 -94.5667 -0.2089 0.0081 0.0631

JOB |

Energies

Energy Value Units
SCF Done: -884.347162005 Eh
Zero-point correction 0.210488 Eh
Thermal correction to Energy 0.225430 Eh
Thermal correction to Enthalpy 0.226374 Eh
Thermal correction to Gibbs Free Energy 0.167006 Eh
Sum of electronic and zero-point Energies -884.136674 Eh
Sum of electronic and thermal Energies -884.121732 Eh
Sum of electronic and thermal Enthalpies -884.120788 Eh
Sum of electronic and thermal Free Energies -884.180156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4594 0.0295 0.0011 7.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7175 -74.5164 -94.5666 -0.2485 -0.0040 0.0642

Report data Creative Commons License
This HTML file Creative Commons License