GENERAL INFO

Title: 000108298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 F 1 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: -1211.82629768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 5.9210 -3.3835 6.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7632 -165.2791 -148.0841 -30.7896 9.1531 2.8810

JOB |

Energies

Energy Value Units
SCF Done: -1211.82620413 Eh
Zero-point correction 0.440553 Eh
Thermal correction to Energy 0.465668 Eh
Thermal correction to Enthalpy 0.466613 Eh
Thermal correction to Gibbs Free Energy 0.382246 Eh
Sum of electronic and zero-point Energies -1211.385651 Eh
Sum of electronic and thermal Energies -1211.360536 Eh
Sum of electronic and thermal Enthalpies -1211.359592 Eh
Sum of electronic and thermal Free Energies -1211.443958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 6.1814 -2.8806 6.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5172 -165.7656 -147.9798 -31.0547 6.9300 2.0088

Report data Creative Commons License
This HTML file Creative Commons License