GENERAL INFO

Title: 000133695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1210.02686625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0077 1.3992 -1.0687 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4520 -144.6923 -160.4495 9.5500 0.1861 -6.5103

JOB |

Energies

Energy Value Units
SCF Done: -1210.02686222 Eh
Zero-point correction 0.473908 Eh
Thermal correction to Energy 0.504844 Eh
Thermal correction to Enthalpy 0.505788 Eh
Thermal correction to Gibbs Free Energy 0.408010 Eh
Sum of electronic and zero-point Energies -1209.552955 Eh
Sum of electronic and thermal Energies -1209.522018 Eh
Sum of electronic and thermal Enthalpies -1209.521074 Eh
Sum of electronic and thermal Free Energies -1209.618852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 -1.7058 -0.8743 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9294 -144.2431 -161.9896 9.3069 -1.6006 3.9310

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