GENERAL INFO

Title: 000150070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1361.22904958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8894 3.2494 -1.3308 3.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9471 -167.0418 -169.4934 19.2634 -20.5973 8.9724

JOB |

Energies

Energy Value Units
SCF Done: -1361.22917790 Eh
Zero-point correction 0.496228 Eh
Thermal correction to Energy 0.527708 Eh
Thermal correction to Enthalpy 0.528652 Eh
Thermal correction to Gibbs Free Energy 0.432168 Eh
Sum of electronic and zero-point Energies -1360.732950 Eh
Sum of electronic and thermal Energies -1360.701470 Eh
Sum of electronic and thermal Enthalpies -1360.700526 Eh
Sum of electronic and thermal Free Energies -1360.797010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5189 -3.2373 -1.5391 3.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6804 -169.2466 -172.4653 16.2701 19.7294 -11.4804

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