GENERAL INFO

Title: 000037971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1153.10847387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2758 0.6589 -0.2751 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2731 -158.4790 -149.9193 6.3747 9.8004 2.6995

JOB |

Energies

Energy Value Units
SCF Done: -1153.10817509 Eh
Zero-point correction 0.500008 Eh
Thermal correction to Energy 0.525201 Eh
Thermal correction to Enthalpy 0.526145 Eh
Thermal correction to Gibbs Free Energy 0.443632 Eh
Sum of electronic and zero-point Energies -1152.608167 Eh
Sum of electronic and thermal Energies -1152.582974 Eh
Sum of electronic and thermal Enthalpies -1152.582030 Eh
Sum of electronic and thermal Free Energies -1152.664544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1367 0.7298 0.5592 1.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3690 -157.7919 -152.5957 -4.7091 8.1158 -3.6999

Report data Creative Commons License
This HTML file Creative Commons License