GENERAL INFO

Title: 000135820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 F 1 N 2 O 6
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: -1321.88150556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2357 0.0794 -3.0024 8.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3046 -159.7190 -157.8165 -9.9706 -1.2887 -3.2076

JOB |

Energies

Energy Value Units
SCF Done: -1321.88137610 Eh
Zero-point correction 0.408798 Eh
Thermal correction to Energy 0.436687 Eh
Thermal correction to Enthalpy 0.437631 Eh
Thermal correction to Gibbs Free Energy 0.346365 Eh
Sum of electronic and zero-point Energies -1321.472579 Eh
Sum of electronic and thermal Energies -1321.444689 Eh
Sum of electronic and thermal Enthalpies -1321.443745 Eh
Sum of electronic and thermal Free Energies -1321.535012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2131 1.8557 2.4393 8.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7289 -156.1551 -161.4411 6.4179 -7.1211 1.8462

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