GENERAL INFO

Title: 000207514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1310.37204087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5872 -2.2151 -2.3959 4.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0933 -169.5384 -152.0812 -12.7377 -6.3460 6.7486

JOB |

Energies

Energy Value Units
SCF Done: -1310.37182657 Eh
Zero-point correction 0.461425 Eh
Thermal correction to Energy 0.487407 Eh
Thermal correction to Enthalpy 0.488352 Eh
Thermal correction to Gibbs Free Energy 0.403142 Eh
Sum of electronic and zero-point Energies -1309.910401 Eh
Sum of electronic and thermal Energies -1309.884419 Eh
Sum of electronic and thermal Enthalpies -1309.883475 Eh
Sum of electronic and thermal Free Energies -1309.968685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1846 3.5390 -0.9222 4.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7110 -159.8403 -164.4956 -14.9814 -0.9457 -8.8228

Report data Creative Commons License
This HTML file Creative Commons License