GENERAL INFO

Title: 000136227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 3 N 1 O 3
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: -734.029992206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1209 3.1369 -0.1752 4.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2337 -62.5035 -60.9420 4.2706 -0.0544 0.6969

JOB |

Energies

Energy Value Units
SCF Done: -734.029983696 Eh
Zero-point correction 0.089907 Eh
Thermal correction to Energy 0.100947 Eh
Thermal correction to Enthalpy 0.101891 Eh
Thermal correction to Gibbs Free Energy 0.050150 Eh
Sum of electronic and zero-point Energies -733.940076 Eh
Sum of electronic and thermal Energies -733.929036 Eh
Sum of electronic and thermal Enthalpies -733.928092 Eh
Sum of electronic and thermal Free Energies -733.979834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3397 -2.9077 -0.0420 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9221 -63.3288 -60.8629 -5.2288 -0.0651 -0.0624

Report data Creative Commons License
This HTML file Creative Commons License