GENERAL INFO

Title: 000117101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -1232.33701252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6310 -2.4684 2.4802 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7668 -134.8618 -135.8354 -28.5013 7.6472 -2.0545

JOB |

Energies

Energy Value Units
SCF Done: -1232.33696274 Eh
Zero-point correction 0.232398 Eh
Thermal correction to Energy 0.252448 Eh
Thermal correction to Enthalpy 0.253392 Eh
Thermal correction to Gibbs Free Energy 0.182483 Eh
Sum of electronic and zero-point Energies -1232.104564 Eh
Sum of electronic and thermal Energies -1232.084515 Eh
Sum of electronic and thermal Enthalpies -1232.083571 Eh
Sum of electronic and thermal Free Energies -1232.154480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8125 2.2170 2.4444 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7962 -131.9263 -135.2700 -27.6170 -7.7939 3.3427

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