GENERAL INFO

Title: 000080352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 15 F 3 N 2 O 4
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: -1821.93146084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3560 5.5118 0.2282 7.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8952 -198.9621 -221.8438 10.0617 0.3583 0.9171

JOB |

Energies

Energy Value Units
SCF Done: -1821.93147488 Eh
Zero-point correction 0.370332 Eh
Thermal correction to Energy 0.398622 Eh
Thermal correction to Enthalpy 0.399566 Eh
Thermal correction to Gibbs Free Energy 0.309779 Eh
Sum of electronic and zero-point Energies -1821.561143 Eh
Sum of electronic and thermal Energies -1821.532853 Eh
Sum of electronic and thermal Enthalpies -1821.531909 Eh
Sum of electronic and thermal Free Energies -1821.621696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2259 5.6401 -0.0015 7.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9194 -198.1468 -221.8789 -10.6336 -0.1144 -0.0310

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