GENERAL INFO

Title: 000014427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 3 N 1 O 1
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: -1206.94190112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9478 -2.4069 -2.7148 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5770 -147.9377 -145.4529 4.6918 14.6369 -1.2195

JOB |

Energies

Energy Value Units
SCF Done: -1206.94181179 Eh
Zero-point correction 0.445708 Eh
Thermal correction to Energy 0.468540 Eh
Thermal correction to Enthalpy 0.469484 Eh
Thermal correction to Gibbs Free Energy 0.391463 Eh
Sum of electronic and zero-point Energies -1206.496104 Eh
Sum of electronic and thermal Energies -1206.473272 Eh
Sum of electronic and thermal Enthalpies -1206.472328 Eh
Sum of electronic and thermal Free Energies -1206.550349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0628 2.3150 2.5794 6.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2335 -148.0610 -144.0589 -4.1435 -12.8094 -1.0243

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