GENERAL INFO

Title: 000040802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 4
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: -1188.94445228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9677 -2.8256 -4.0307 5.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8325 -158.0888 -156.4834 -3.1044 -3.6922 -6.4431

JOB |

Energies

Energy Value Units
SCF Done: -1188.94441379 Eh
Zero-point correction 0.472919 Eh
Thermal correction to Energy 0.500065 Eh
Thermal correction to Enthalpy 0.501009 Eh
Thermal correction to Gibbs Free Energy 0.413924 Eh
Sum of electronic and zero-point Energies -1188.471495 Eh
Sum of electronic and thermal Energies -1188.444349 Eh
Sum of electronic and thermal Enthalpies -1188.443405 Eh
Sum of electronic and thermal Free Energies -1188.530490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 2.8685 3.9550 5.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4209 -158.6219 -157.0067 2.6026 2.9191 -6.9117

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