GENERAL INFO

Title: 000058829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 N 1 O 3
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: -1237.00930779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3067 -5.9124 -1.2575 6.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2272 -153.3487 -137.2039 -3.8608 -4.8871 4.2869

JOB |

Energies

Energy Value Units
SCF Done: -1237.00929379 Eh
Zero-point correction 0.318910 Eh
Thermal correction to Energy 0.342417 Eh
Thermal correction to Enthalpy 0.343362 Eh
Thermal correction to Gibbs Free Energy 0.261356 Eh
Sum of electronic and zero-point Energies -1236.690384 Eh
Sum of electronic and thermal Energies -1236.666876 Eh
Sum of electronic and thermal Enthalpies -1236.665932 Eh
Sum of electronic and thermal Free Energies -1236.747938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3780 -4.2551 -0.6803 6.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8246 -143.5293 -138.2003 -11.1101 -1.6647 7.3050

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