GENERAL INFO

Title: 000023102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 F 1 N 3 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: -1110.82750007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0349 5.2746 -0.6698 6.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8992 -139.4104 -143.3519 8.5513 0.7940 -5.3317

JOB |

Energies

Energy Value Units
SCF Done: -1110.82750668 Eh
Zero-point correction 0.336551 Eh
Thermal correction to Energy 0.357751 Eh
Thermal correction to Enthalpy 0.358696 Eh
Thermal correction to Gibbs Free Energy 0.284661 Eh
Sum of electronic and zero-point Energies -1110.490956 Eh
Sum of electronic and thermal Energies -1110.469755 Eh
Sum of electronic and thermal Enthalpies -1110.468811 Eh
Sum of electronic and thermal Free Energies -1110.542846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2432 5.1010 0.7263 6.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5160 -138.6124 -143.6182 -8.6368 1.6092 4.4688

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