GENERAL INFO

Title: 000002833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1357.63467852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6659 -4.7179 0.6657 8.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2394 -188.1184 -152.7977 10.1142 -15.4899 4.6721

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473655 Eh
Zero-point correction 0.428280 Eh
Thermal correction to Energy 0.458211 Eh
Thermal correction to Enthalpy 0.459155 Eh
Thermal correction to Gibbs Free Energy 0.365502 Eh
Sum of electronic and zero-point Energies -1357.206456 Eh
Sum of electronic and thermal Energies -1357.176525 Eh
Sum of electronic and thermal Enthalpies -1357.175581 Eh
Sum of electronic and thermal Free Energies -1357.269234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9052 -4.2842 -1.0486 8.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4722 -186.2707 -155.1273 -11.5524 -16.5477 -3.5866

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