GENERAL INFO

Title: 000203194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 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: -1280.14476919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4004 2.1715 -1.6430 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2808 -169.9919 -160.4698 8.2192 -0.1706 -5.9316

JOB |

Energies

Energy Value Units
SCF Done: -1280.14471266 Eh
Zero-point correction 0.464761 Eh
Thermal correction to Energy 0.491394 Eh
Thermal correction to Enthalpy 0.492338 Eh
Thermal correction to Gibbs Free Energy 0.405710 Eh
Sum of electronic and zero-point Energies -1279.679952 Eh
Sum of electronic and thermal Energies -1279.653319 Eh
Sum of electronic and thermal Enthalpies -1279.652374 Eh
Sum of electronic and thermal Free Energies -1279.739002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5019 -0.8790 2.3955 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2572 -172.8131 -156.9971 -6.9268 4.5265 0.2192

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