GENERAL INFO

Title: 000039567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 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: -1205.80647649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 0.6602 -1.0801 1.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2355 -144.9168 -155.3613 1.4152 13.0665 1.0080

JOB |

Energies

Energy Value Units
SCF Done: -1205.80647836 Eh
Zero-point correction 0.328200 Eh
Thermal correction to Energy 0.349816 Eh
Thermal correction to Enthalpy 0.350761 Eh
Thermal correction to Gibbs Free Energy 0.277189 Eh
Sum of electronic and zero-point Energies -1205.478278 Eh
Sum of electronic and thermal Energies -1205.456662 Eh
Sum of electronic and thermal Enthalpies -1205.455718 Eh
Sum of electronic and thermal Free Energies -1205.529289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 0.7062 1.0413 1.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5486 -145.1726 -155.6594 0.6584 12.4385 -0.6690

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