GENERAL INFO

Title: 000057111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1320.80144976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9066 0.9350 2.1319 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0750 -144.6467 -159.7819 -0.6518 5.3018 8.1666

JOB |

Energies

Energy Value Units
SCF Done: -1320.80136703 Eh
Zero-point correction 0.443980 Eh
Thermal correction to Energy 0.472403 Eh
Thermal correction to Enthalpy 0.473347 Eh
Thermal correction to Gibbs Free Energy 0.381637 Eh
Sum of electronic and zero-point Energies -1320.357387 Eh
Sum of electronic and thermal Energies -1320.328964 Eh
Sum of electronic and thermal Enthalpies -1320.328020 Eh
Sum of electronic and thermal Free Energies -1320.419730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1577 0.8716 -1.2783 6.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4566 -144.0020 -162.0655 -1.3230 7.3928 -7.4078

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