GENERAL INFO

Title: 000178859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 F 3 N 2 O 4
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: -1557.81433512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2561 0.0580 1.0869 1.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9661 -145.2732 -173.5770 -5.8915 14.7932 -10.0581

JOB |

Energies

Energy Value Units
SCF Done: -1557.81430533 Eh
Zero-point correction 0.368140 Eh
Thermal correction to Energy 0.397677 Eh
Thermal correction to Enthalpy 0.398621 Eh
Thermal correction to Gibbs Free Energy 0.301846 Eh
Sum of electronic and zero-point Energies -1557.446166 Eh
Sum of electronic and thermal Energies -1557.416629 Eh
Sum of electronic and thermal Enthalpies -1557.415685 Eh
Sum of electronic and thermal Free Energies -1557.512459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 -0.2164 1.0486 1.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3937 -141.3367 -179.1785 3.5807 13.6046 -7.3771

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