GENERAL INFO

Title: 000200871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1412.95431941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2202 4.0192 0.4990 4.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3567 -155.6351 -191.0166 5.4684 22.4443 5.3506

JOB |

Energies

Energy Value Units
SCF Done: -1412.95433277 Eh
Zero-point correction 0.449272 Eh
Thermal correction to Energy 0.477968 Eh
Thermal correction to Enthalpy 0.478912 Eh
Thermal correction to Gibbs Free Energy 0.385893 Eh
Sum of electronic and zero-point Energies -1412.505060 Eh
Sum of electronic and thermal Energies -1412.476365 Eh
Sum of electronic and thermal Enthalpies -1412.475421 Eh
Sum of electronic and thermal Free Energies -1412.568440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7311 -1.6227 -3.5026 4.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3363 -187.4470 -161.8769 22.0292 -2.0064 12.7865

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