GENERAL INFO

Title: 000001799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1317.03586162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9598 1.1058 -0.8319 6.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9142 -164.4504 -171.4730 0.3486 -6.7154 -9.7623

JOB |

Energies

Energy Value Units
SCF Done: -1317.03585975 Eh
Zero-point correction 0.447117 Eh
Thermal correction to Energy 0.475735 Eh
Thermal correction to Enthalpy 0.476679 Eh
Thermal correction to Gibbs Free Energy 0.382999 Eh
Sum of electronic and zero-point Energies -1316.588743 Eh
Sum of electronic and thermal Energies -1316.560125 Eh
Sum of electronic and thermal Enthalpies -1316.559181 Eh
Sum of electronic and thermal Free Energies -1316.652861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9233 1.5303 -0.0423 6.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2232 -164.2652 -169.5511 0.8529 -8.2122 9.1560

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