GENERAL INFO

Title: 000050897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 1 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: -1389.54140812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0183 0.6571 0.2805 3.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6254 -166.8969 -149.3809 -32.5756 7.5362 0.2007

JOB |

Energies

Energy Value Units
SCF Done: -1389.54139950 Eh
Zero-point correction 0.356289 Eh
Thermal correction to Energy 0.383341 Eh
Thermal correction to Enthalpy 0.384285 Eh
Thermal correction to Gibbs Free Energy 0.292225 Eh
Sum of electronic and zero-point Energies -1389.185110 Eh
Sum of electronic and thermal Energies -1389.158059 Eh
Sum of electronic and thermal Enthalpies -1389.157114 Eh
Sum of electronic and thermal Free Energies -1389.249174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7816 1.3625 -0.1749 3.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8454 -152.7540 -155.2633 24.2494 21.8506 -3.7859

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