GENERAL INFO

Title: 000018397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 5
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: -1298.56890399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3090 -4.9733 -1.3841 8.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7621 -162.4613 -154.6568 28.6946 -9.7612 -7.0855

JOB |

Energies

Energy Value Units
SCF Done: -1298.56886032 Eh
Zero-point correction 0.414854 Eh
Thermal correction to Energy 0.442830 Eh
Thermal correction to Enthalpy 0.443774 Eh
Thermal correction to Gibbs Free Energy 0.355776 Eh
Sum of electronic and zero-point Energies -1298.154006 Eh
Sum of electronic and thermal Energies -1298.126030 Eh
Sum of electronic and thermal Enthalpies -1298.125086 Eh
Sum of electronic and thermal Free Energies -1298.213084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0234 -4.9503 -2.4989 8.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9335 -161.4962 -154.7443 28.2574 -6.1836 -10.6056

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