GENERAL INFO

Title: 000044506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1244.67923413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0301 4.1780 3.0447 7.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8626 -137.3121 -152.2342 -9.3518 -3.6821 5.0919

JOB |

Energies

Energy Value Units
SCF Done: -1244.67916744 Eh
Zero-point correction 0.431910 Eh
Thermal correction to Energy 0.461104 Eh
Thermal correction to Enthalpy 0.462048 Eh
Thermal correction to Gibbs Free Energy 0.368254 Eh
Sum of electronic and zero-point Energies -1244.247257 Eh
Sum of electronic and thermal Energies -1244.218063 Eh
Sum of electronic and thermal Enthalpies -1244.217119 Eh
Sum of electronic and thermal Free Energies -1244.310913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4267 -2.5149 -4.0324 7.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8558 -151.3362 -136.4666 1.0618 -7.1693 6.6747

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