GENERAL INFO

Title: 000195932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 F 6 N 2 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: -2195.78722504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8412 -7.9597 2.7621 8.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8333 -209.5135 -216.9826 -25.6630 18.7624 9.2570

JOB |

Energies

Energy Value Units
SCF Done: -2195.78714850 Eh
Zero-point correction 0.435006 Eh
Thermal correction to Energy 0.472258 Eh
Thermal correction to Enthalpy 0.473202 Eh
Thermal correction to Gibbs Free Energy 0.361620 Eh
Sum of electronic and zero-point Energies -2195.352143 Eh
Sum of electronic and thermal Energies -2195.314891 Eh
Sum of electronic and thermal Enthalpies -2195.313947 Eh
Sum of electronic and thermal Free Energies -2195.425528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4294 -7.5372 3.4154 8.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2450 -204.5007 -214.8288 -20.1983 18.2946 3.8091

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