GENERAL INFO

Title: 000004027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 3 O 6
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: -1356.51372587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8003 -3.4833 -3.8005 6.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1718 -160.5413 -173.3766 -3.0322 -12.2093 -4.7649

JOB |

Energies

Energy Value Units
SCF Done: -1356.51369617 Eh
Zero-point correction 0.489738 Eh
Thermal correction to Energy 0.520894 Eh
Thermal correction to Enthalpy 0.521839 Eh
Thermal correction to Gibbs Free Energy 0.421675 Eh
Sum of electronic and zero-point Energies -1356.023958 Eh
Sum of electronic and thermal Energies -1355.992802 Eh
Sum of electronic and thermal Enthalpies -1355.991858 Eh
Sum of electronic and thermal Free Energies -1356.092021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 -3.1730 -4.0099 6.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2566 -158.8772 -174.2516 -0.7207 -13.3893 -3.3917

Report data Creative Commons License
This HTML file Creative Commons License