GENERAL INFO

Title: 000294908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24F3N3O7
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: -1650.67429334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5465 -2.3553 -3.4281 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2374 -176.7916 -179.6318 40.4445 3.2733 2.8654

JOB |

Energies

Energy Value Units
SCF Done: -1650.67436956 Eh
Zero-point correction 0.411702 Eh
Thermal correction to Energy 0.444259 Eh
Thermal correction to Enthalpy 0.445203 Eh
Thermal correction to Gibbs Free Energy 0.342059 Eh
Sum of electronic and zero-point Energies -1650.262668 Eh
Sum of electronic and thermal Energies -1650.230111 Eh
Sum of electronic and thermal Enthalpies -1650.229167 Eh
Sum of electronic and thermal Free Energies -1650.332310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 2.9905 2.9327 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2274 -180.5251 -180.2259 -40.5482 2.3893 4.5064

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