GENERAL INFO

Title: 000068917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 F 2 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: -1345.19860335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8358 5.0179 -0.1486 6.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5085 -162.1379 -168.2035 -4.4261 -1.8830 -5.3488

JOB |

Energies

Energy Value Units
SCF Done: -1345.19849986 Eh
Zero-point correction 0.354010 Eh
Thermal correction to Energy 0.379333 Eh
Thermal correction to Enthalpy 0.380278 Eh
Thermal correction to Gibbs Free Energy 0.295847 Eh
Sum of electronic and zero-point Energies -1344.844490 Eh
Sum of electronic and thermal Energies -1344.819166 Eh
Sum of electronic and thermal Enthalpies -1344.818222 Eh
Sum of electronic and thermal Free Energies -1344.902653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8332 -4.9771 -0.6758 6.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4368 -163.0844 -167.1500 -4.6150 1.9125 5.7261

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