GENERAL INFO

Title: 000191121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 F 1 N 5 O 11
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: -1821.89423863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5558 4.2187 3.1501 8.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1611 -197.2030 -190.8018 2.5639 -21.8910 -8.3530

JOB |

Energies

Energy Value Units
SCF Done: -1821.89431862 Eh
Zero-point correction 0.411378 Eh
Thermal correction to Energy 0.443496 Eh
Thermal correction to Enthalpy 0.444440 Eh
Thermal correction to Gibbs Free Energy 0.347068 Eh
Sum of electronic and zero-point Energies -1821.482941 Eh
Sum of electronic and thermal Energies -1821.450823 Eh
Sum of electronic and thermal Enthalpies -1821.449878 Eh
Sum of electronic and thermal Free Energies -1821.547251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3002 6.5558 -3.0369 8.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6387 -195.6762 -192.8901 6.3327 -22.5383 -1.3059

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