GENERAL INFO

Title: 000059102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 12 N 2 O 2
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: -2034.74737449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7436 -2.4625 -0.9237 7.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3335 -181.1301 -184.5241 -8.9078 0.0542 -2.8867

JOB |

Energies

Energy Value Units
SCF Done: -2034.74726778 Eh
Zero-point correction 0.267359 Eh
Thermal correction to Energy 0.297495 Eh
Thermal correction to Enthalpy 0.298439 Eh
Thermal correction to Gibbs Free Energy 0.202161 Eh
Sum of electronic and zero-point Energies -2034.479908 Eh
Sum of electronic and thermal Energies -2034.449773 Eh
Sum of electronic and thermal Enthalpies -2034.448828 Eh
Sum of electronic and thermal Free Energies -2034.545107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4638 3.2339 -0.3905 7.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0169 -168.4216 -184.6800 -2.8096 -2.0414 -0.2936

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