GENERAL INFO

Title: 000057379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3 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: -1243.08797563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7824 1.6051 -1.0566 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2198 -162.3896 -168.5761 7.8704 7.9803 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -1243.08778492 Eh
Zero-point correction 0.467645 Eh
Thermal correction to Energy 0.493621 Eh
Thermal correction to Enthalpy 0.494566 Eh
Thermal correction to Gibbs Free Energy 0.408984 Eh
Sum of electronic and zero-point Energies -1242.620140 Eh
Sum of electronic and thermal Energies -1242.594164 Eh
Sum of electronic and thermal Enthalpies -1242.593219 Eh
Sum of electronic and thermal Free Energies -1242.678800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5499 -1.8497 1.2310 3.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2713 -164.0744 -168.1635 -6.9108 -7.8305 -1.0354

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