GENERAL INFO

Title: 000178353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 F 6 N 1 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: -1575.79947047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9588 -9.1352 1.5046 11.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3305 -163.9370 -177.3803 -8.2157 5.7908 3.1562

JOB |

Energies

Energy Value Units
SCF Done: -1575.79945253 Eh
Zero-point correction 0.338335 Eh
Thermal correction to Energy 0.365752 Eh
Thermal correction to Enthalpy 0.366696 Eh
Thermal correction to Gibbs Free Energy 0.274184 Eh
Sum of electronic and zero-point Energies -1575.461118 Eh
Sum of electronic and thermal Energies -1575.433700 Eh
Sum of electronic and thermal Enthalpies -1575.432756 Eh
Sum of electronic and thermal Free Energies -1575.525269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3924 8.1336 -0.6558 11.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6119 -167.2813 -177.1756 11.5042 -4.6761 5.0576

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