GENERAL INFO

Title: 000003693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1392.21825728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1051 -0.7344 4.8184 7.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2574 -160.1092 -170.3318 -2.6946 -19.2653 0.4061

JOB |

Energies

Energy Value Units
SCF Done: -1392.21824383 Eh
Zero-point correction 0.451233 Eh
Thermal correction to Energy 0.482019 Eh
Thermal correction to Enthalpy 0.482963 Eh
Thermal correction to Gibbs Free Energy 0.382390 Eh
Sum of electronic and zero-point Energies -1391.767011 Eh
Sum of electronic and thermal Energies -1391.736225 Eh
Sum of electronic and thermal Enthalpies -1391.735281 Eh
Sum of electronic and thermal Free Energies -1391.835853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2483 -1.4762 -4.4511 7.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8136 -160.4002 -171.9450 -0.0975 -17.9286 -1.6825

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