GENERAL INFO

Title: 000002994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 4 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: -1334.32398848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2469 -0.6825 0.9822 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6385 -188.6496 -164.0944 -18.9343 5.8029 14.9509

JOB |

Energies

Energy Value Units
SCF Done: -1334.32395021 Eh
Zero-point correction 0.458178 Eh
Thermal correction to Energy 0.488721 Eh
Thermal correction to Enthalpy 0.489665 Eh
Thermal correction to Gibbs Free Energy 0.390646 Eh
Sum of electronic and zero-point Energies -1333.865773 Eh
Sum of electronic and thermal Energies -1333.835229 Eh
Sum of electronic and thermal Enthalpies -1333.834285 Eh
Sum of electronic and thermal Free Energies -1333.933304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1664 -0.2806 -1.2434 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1494 -195.6184 -159.9295 -19.5816 3.1668 4.2111

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