GENERAL INFO

Title: 000283021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10F3NO4
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: -1269.33168657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4693 4.1893 0.6507 7.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6507 -150.9966 -126.0002 17.8086 4.0171 1.7038

JOB |

Energies

Energy Value Units
SCF Done: -1269.33169045 Eh
Zero-point correction 0.228430 Eh
Thermal correction to Energy 0.249374 Eh
Thermal correction to Enthalpy 0.250319 Eh
Thermal correction to Gibbs Free Energy 0.174293 Eh
Sum of electronic and zero-point Energies -1269.103260 Eh
Sum of electronic and thermal Energies -1269.082316 Eh
Sum of electronic and thermal Enthalpies -1269.081372 Eh
Sum of electronic and thermal Free Energies -1269.157397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4274 3.4289 2.5998 7.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4052 -146.4208 -130.3239 14.2666 12.2317 -9.4796

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