GENERAL INFO

Title: 000020609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1248.05514712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0325 -2.7254 -0.6234 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9253 -160.7235 -160.9972 9.7797 -7.7441 -6.0914

JOB |

Energies

Energy Value Units
SCF Done: -1248.05499482 Eh
Zero-point correction 0.487982 Eh
Thermal correction to Energy 0.516486 Eh
Thermal correction to Enthalpy 0.517430 Eh
Thermal correction to Gibbs Free Energy 0.427119 Eh
Sum of electronic and zero-point Energies -1247.567013 Eh
Sum of electronic and thermal Energies -1247.538509 Eh
Sum of electronic and thermal Enthalpies -1247.537565 Eh
Sum of electronic and thermal Free Energies -1247.627876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1659 2.6024 -0.8663 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3858 -161.3258 -162.3075 8.7774 6.5520 5.5903

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