GENERAL INFO

Title: 000102806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 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: -1339.33686915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 -1.7719 -2.0790 2.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7293 -152.3279 -172.9912 -27.2752 -0.5652 -1.7864

JOB |

Energies

Energy Value Units
SCF Done: -1339.33679775 Eh
Zero-point correction 0.478836 Eh
Thermal correction to Energy 0.509169 Eh
Thermal correction to Enthalpy 0.510113 Eh
Thermal correction to Gibbs Free Energy 0.412645 Eh
Sum of electronic and zero-point Energies -1338.857962 Eh
Sum of electronic and thermal Energies -1338.827629 Eh
Sum of electronic and thermal Enthalpies -1338.826684 Eh
Sum of electronic and thermal Free Energies -1338.924153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9618 -0.7567 -2.0196 2.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7016 -165.6108 -173.1366 23.0167 -4.0865 -0.0719

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