GENERAL INFO

Title: 000188732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 F 2 N 2 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: -1382.33947190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3843 -0.1900 0.0273 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5521 -168.1719 -169.1413 -12.3147 -0.5362 -2.6548

JOB |

Energies

Energy Value Units
SCF Done: -1382.33944942 Eh
Zero-point correction 0.353803 Eh
Thermal correction to Energy 0.379156 Eh
Thermal correction to Enthalpy 0.380101 Eh
Thermal correction to Gibbs Free Energy 0.291635 Eh
Sum of electronic and zero-point Energies -1381.985646 Eh
Sum of electronic and thermal Energies -1381.960293 Eh
Sum of electronic and thermal Enthalpies -1381.959349 Eh
Sum of electronic and thermal Free Energies -1382.047814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3707 -0.1335 0.3743 4.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6918 -166.0523 -171.2805 11.3803 0.6559 2.1289

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