GENERAL INFO

Title: 000176744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 3 N 3 O 1
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: -1001.11196718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 -3.2131 -3.2767 4.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4654 -113.5423 -109.2160 -11.7468 -11.8937 3.8015

JOB |

Energies

Energy Value Units
SCF Done: -1001.11200430 Eh
Zero-point correction 0.205383 Eh
Thermal correction to Energy 0.222464 Eh
Thermal correction to Enthalpy 0.223408 Eh
Thermal correction to Gibbs Free Energy 0.159072 Eh
Sum of electronic and zero-point Energies -1000.906622 Eh
Sum of electronic and thermal Energies -1000.889540 Eh
Sum of electronic and thermal Enthalpies -1000.888596 Eh
Sum of electronic and thermal Free Energies -1000.952932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -4.1201 1.9939 4.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9962 -109.7819 -111.5609 14.5376 -7.8095 -5.0633

Report data Creative Commons License
This HTML file Creative Commons License