GENERAL INFO

Title: 000060404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 3 N 2 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: -1329.20440080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6890 4.5577 -0.1125 7.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5867 -140.6724 -156.5323 -13.9024 5.6064 -6.2025

JOB |

Energies

Energy Value Units
SCF Done: -1329.20441256 Eh
Zero-point correction 0.319226 Eh
Thermal correction to Energy 0.344016 Eh
Thermal correction to Enthalpy 0.344961 Eh
Thermal correction to Gibbs Free Energy 0.258248 Eh
Sum of electronic and zero-point Energies -1328.885186 Eh
Sum of electronic and thermal Energies -1328.860396 Eh
Sum of electronic and thermal Enthalpies -1328.859452 Eh
Sum of electronic and thermal Free Energies -1328.946165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6628 -4.5879 -0.1792 7.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9841 -140.0176 -156.9572 14.0986 -4.7906 -5.8912

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