GENERAL INFO

Title: 000059698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 5
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: -1284.89779889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7683 0.9907 4.3656 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0352 -161.4534 -156.7994 -4.4413 -4.7544 1.5538

JOB |

Energies

Energy Value Units
SCF Done: -1284.89777833 Eh
Zero-point correction 0.467631 Eh
Thermal correction to Energy 0.498124 Eh
Thermal correction to Enthalpy 0.499068 Eh
Thermal correction to Gibbs Free Energy 0.401115 Eh
Sum of electronic and zero-point Energies -1284.430147 Eh
Sum of electronic and thermal Energies -1284.399655 Eh
Sum of electronic and thermal Enthalpies -1284.398710 Eh
Sum of electronic and thermal Free Energies -1284.496663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0248 -2.3576 3.7443 4.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2171 -159.6916 -159.0853 2.1886 -6.2372 -3.3318

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