GENERAL INFO

Title: 000072083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 1 O 2
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: -983.794189063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4954 1.8164 -2.3377 12.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4960 -115.3279 -129.9664 6.7895 -2.5958 -6.3067

JOB |

Energies

Energy Value Units
SCF Done: -983.794082748 Eh
Zero-point correction 0.464360 Eh
Thermal correction to Energy 0.486609 Eh
Thermal correction to Enthalpy 0.487554 Eh
Thermal correction to Gibbs Free Energy 0.411275 Eh
Sum of electronic and zero-point Energies -983.329723 Eh
Sum of electronic and thermal Energies -983.307473 Eh
Sum of electronic and thermal Enthalpies -983.306529 Eh
Sum of electronic and thermal Free Energies -983.382808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9565 -2.3343 -2.2765 12.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5603 -114.3199 -130.2655 8.6246 1.8021 5.9337

Report data Creative Commons License
This HTML file Creative Commons License