GENERAL INFO

Title: 000040209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25837
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: -1210.01490066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6486 1.9175 -4.4411 5.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4724 -148.8042 -166.1947 -5.0814 3.7123 6.2459

JOB |

Energies

Energy Value Units
SCF Done: -1210.01486913 Eh
Zero-point correction 0.476911 Eh
Thermal correction to Energy 0.506796 Eh
Thermal correction to Enthalpy 0.507740 Eh
Thermal correction to Gibbs Free Energy 0.412830 Eh
Sum of electronic and zero-point Energies -1209.537958 Eh
Sum of electronic and thermal Energies -1209.508073 Eh
Sum of electronic and thermal Enthalpies -1209.507129 Eh
Sum of electronic and thermal Free Energies -1209.602039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8807 2.2799 -4.1122 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4457 -149.3213 -164.4868 -7.2388 4.3010 8.0193

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