GENERAL INFO

Title: 000193678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1354.19225744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 3.3851 -0.3431 3.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8374 -152.0270 -167.4933 4.2337 -14.1571 -6.4479

JOB |

Energies

Energy Value Units
SCF Done: -1354.19206891 Eh
Zero-point correction 0.446475 Eh
Thermal correction to Energy 0.475519 Eh
Thermal correction to Enthalpy 0.476464 Eh
Thermal correction to Gibbs Free Energy 0.383937 Eh
Sum of electronic and zero-point Energies -1353.745594 Eh
Sum of electronic and thermal Energies -1353.716550 Eh
Sum of electronic and thermal Enthalpies -1353.715605 Eh
Sum of electronic and thermal Free Energies -1353.808132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 -3.3170 -0.7766 3.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2026 -154.5972 -168.5973 3.1754 13.3030 8.5622

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