GENERAL INFO

Title: 000186713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 O 2
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: -1115.54967435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0937 -1.3679 0.1225 8.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5049 -127.3671 -121.7030 -19.4724 -1.4719 1.1896

JOB |

Energies

Energy Value Units
SCF Done: -1115.54968254 Eh
Zero-point correction 0.241005 Eh
Thermal correction to Energy 0.258846 Eh
Thermal correction to Enthalpy 0.259790 Eh
Thermal correction to Gibbs Free Energy 0.191568 Eh
Sum of electronic and zero-point Energies -1115.308678 Eh
Sum of electronic and thermal Energies -1115.290837 Eh
Sum of electronic and thermal Enthalpies -1115.289892 Eh
Sum of electronic and thermal Free Energies -1115.358114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1236 1.1827 0.0497 8.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2918 -126.2629 -121.7956 19.5433 0.8188 0.7970

Report data Creative Commons License
This HTML file Creative Commons License