GENERAL INFO

Title: 000060184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 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: -1227.30649385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1569 3.7689 -1.3321 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0893 -150.8638 -162.5853 -2.3838 10.5446 8.3288

JOB |

Energies

Energy Value Units
SCF Done: -1227.30643182 Eh
Zero-point correction 0.493599 Eh
Thermal correction to Energy 0.522582 Eh
Thermal correction to Enthalpy 0.523526 Eh
Thermal correction to Gibbs Free Energy 0.429582 Eh
Sum of electronic and zero-point Energies -1226.812833 Eh
Sum of electronic and thermal Energies -1226.783850 Eh
Sum of electronic and thermal Enthalpies -1226.782906 Eh
Sum of electronic and thermal Free Energies -1226.876850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2921 3.3531 -2.0347 4.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3451 -148.7239 -165.2734 -1.1439 10.8560 5.1174

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