GENERAL INFO

Title: 000138583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 5 F 15 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: -2254.59323023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1847 -4.7750 -0.8662 5.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0203 -189.9050 -190.3795 19.0775 2.8360 -0.3300

JOB |

Energies

Energy Value Units
SCF Done: -2254.59322677 Eh
Zero-point correction 0.191829 Eh
Thermal correction to Energy 0.222171 Eh
Thermal correction to Enthalpy 0.223115 Eh
Thermal correction to Gibbs Free Energy 0.128106 Eh
Sum of electronic and zero-point Energies -2254.401398 Eh
Sum of electronic and thermal Energies -2254.371056 Eh
Sum of electronic and thermal Enthalpies -2254.370111 Eh
Sum of electronic and thermal Free Energies -2254.465121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1171 -4.8501 0.6710 5.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8046 -189.2742 -190.3771 -20.9288 2.1805 0.4223

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