GENERAL INFO

Title: 000065950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 1 N 3 O 8
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: -1601.12753945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4427 -8.0304 -0.0655 10.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9861 -185.4984 -182.5555 -14.9537 -7.3037 -3.5174

JOB |

Energies

Energy Value Units
SCF Done: -1601.12746755 Eh
Zero-point correction 0.399258 Eh
Thermal correction to Energy 0.430229 Eh
Thermal correction to Enthalpy 0.431174 Eh
Thermal correction to Gibbs Free Energy 0.332259 Eh
Sum of electronic and zero-point Energies -1600.728210 Eh
Sum of electronic and thermal Energies -1600.697238 Eh
Sum of electronic and thermal Enthalpies -1600.696294 Eh
Sum of electronic and thermal Free Energies -1600.795209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3032 8.1277 0.4532 10.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3689 -186.9102 -182.1934 -14.1718 5.7382 3.3527

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