GENERAL INFO

Title: 000014186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 F 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1007.80489198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2873 4.2942 0.1768 11.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2265 -124.8356 -128.9803 -3.5622 3.3242 -0.5213

JOB |

Energies

Energy Value Units
SCF Done: -1007.80495123 Eh
Zero-point correction 0.453018 Eh
Thermal correction to Energy 0.475517 Eh
Thermal correction to Enthalpy 0.476461 Eh
Thermal correction to Gibbs Free Energy 0.398708 Eh
Sum of electronic and zero-point Energies -1007.351934 Eh
Sum of electronic and thermal Energies -1007.329434 Eh
Sum of electronic and thermal Enthalpies -1007.328490 Eh
Sum of electronic and thermal Free Energies -1007.406243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4861 -2.0911 3.6846 10.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3910 -127.3658 -126.6859 -4.0429 0.8477 -2.0524

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