GENERAL INFO

Title: 000073767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 3 N 2 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: -675.831799277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3801 1.6406 -0.4991 1.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3495 -60.3756 -62.4421 -1.9112 -0.0861 -0.7634

JOB |

Energies

Energy Value Units
SCF Done: -675.831793625 Eh
Zero-point correction 0.081111 Eh
Thermal correction to Energy 0.090438 Eh
Thermal correction to Enthalpy 0.091382 Eh
Thermal correction to Gibbs Free Energy 0.045486 Eh
Sum of electronic and zero-point Energies -675.750683 Eh
Sum of electronic and thermal Energies -675.741355 Eh
Sum of electronic and thermal Enthalpies -675.740411 Eh
Sum of electronic and thermal Free Energies -675.786308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3450 -1.7221 -0.0056 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3612 -60.1695 -62.6510 -1.7891 -0.0097 0.0276

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