GENERAL INFO

Title: 000053413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1377.27362230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4979 0.8391 2.2817 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1767 -159.8796 -170.9818 1.4121 9.6725 -3.8532

JOB |

Energies

Energy Value Units
SCF Done: -1377.27349649 Eh
Zero-point correction 0.485032 Eh
Thermal correction to Energy 0.514767 Eh
Thermal correction to Enthalpy 0.515711 Eh
Thermal correction to Gibbs Free Energy 0.422897 Eh
Sum of electronic and zero-point Energies -1376.788464 Eh
Sum of electronic and thermal Energies -1376.758729 Eh
Sum of electronic and thermal Enthalpies -1376.757785 Eh
Sum of electronic and thermal Free Energies -1376.850599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5322 -0.6742 2.2839 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1092 -159.4861 -171.2398 0.9733 -10.2220 3.1070

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