GENERAL INFO

Title: 000132990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 6 N 6 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: -2039.29301701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6184 2.1026 -1.9841 5.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5984 -228.9390 -210.9940 5.9620 -24.7185 4.8668

JOB |

Energies

Energy Value Units
SCF Done: -2039.29298477 Eh
Zero-point correction 0.412514 Eh
Thermal correction to Energy 0.447020 Eh
Thermal correction to Enthalpy 0.447965 Eh
Thermal correction to Gibbs Free Energy 0.340505 Eh
Sum of electronic and zero-point Energies -2038.880471 Eh
Sum of electronic and thermal Energies -2038.845964 Eh
Sum of electronic and thermal Enthalpies -2038.845020 Eh
Sum of electronic and thermal Free Energies -2038.952479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6109 -1.9301 2.1682 5.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9932 -228.1756 -212.1369 -4.2568 26.1269 5.8576

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