GENERAL INFO

Title: 000057381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36018
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: -1243.08678752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0024 0.1191 -1.6520 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5932 -166.7075 -155.6364 6.8013 -4.6141 5.1704

JOB |

Energies

Energy Value Units
SCF Done: -1243.08680285 Eh
Zero-point correction 0.467778 Eh
Thermal correction to Energy 0.494429 Eh
Thermal correction to Enthalpy 0.495373 Eh
Thermal correction to Gibbs Free Energy 0.407891 Eh
Sum of electronic and zero-point Energies -1242.619025 Eh
Sum of electronic and thermal Energies -1242.592374 Eh
Sum of electronic and thermal Enthalpies -1242.591430 Eh
Sum of electronic and thermal Free Energies -1242.678912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0048 0.2462 1.6313 5.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5288 -168.1146 -154.6766 -6.9557 -3.3148 -3.7547

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