GENERAL INFO

Title: 000295361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18F6N4O2
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: -1853.72273129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2015 -3.7842 0.0015 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2721 -190.6292 -211.1646 1.9460 0.1101 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -1853.72274488 Eh
Zero-point correction 0.377199 Eh
Thermal correction to Energy 0.406712 Eh
Thermal correction to Enthalpy 0.407656 Eh
Thermal correction to Gibbs Free Energy 0.313911 Eh
Sum of electronic and zero-point Energies -1853.345546 Eh
Sum of electronic and thermal Energies -1853.316033 Eh
Sum of electronic and thermal Enthalpies -1853.315089 Eh
Sum of electronic and thermal Free Energies -1853.408834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2512 3.7550 0.0009 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4711 -190.1616 -211.1645 0.9717 -0.0968 -0.0277

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