GENERAL INFO

Title: 000040695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27950
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: -1210.01993896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1966 1.6710 2.9468 4.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7683 -149.7046 -169.3651 -3.5973 -11.7492 -7.1429

JOB |

Energies

Energy Value Units
SCF Done: -1210.01988067 Eh
Zero-point correction 0.477125 Eh
Thermal correction to Energy 0.507755 Eh
Thermal correction to Enthalpy 0.508699 Eh
Thermal correction to Gibbs Free Energy 0.410813 Eh
Sum of electronic and zero-point Energies -1209.542756 Eh
Sum of electronic and thermal Energies -1209.512126 Eh
Sum of electronic and thermal Enthalpies -1209.511182 Eh
Sum of electronic and thermal Free Energies -1209.609067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3070 -1.7150 -2.8356 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7131 -149.7938 -168.4497 5.8256 12.0376 -7.4371

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