GENERAL INFO

Title: 000068867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 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: -1336.34954571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9853 9.5200 -4.0745 11.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0312 -164.0661 -176.0077 32.8774 -16.7786 3.4928

JOB |

Energies

Energy Value Units
SCF Done: -1336.34939149 Eh
Zero-point correction 0.491075 Eh
Thermal correction to Energy 0.518370 Eh
Thermal correction to Enthalpy 0.519315 Eh
Thermal correction to Gibbs Free Energy 0.430926 Eh
Sum of electronic and zero-point Energies -1335.858316 Eh
Sum of electronic and thermal Energies -1335.831021 Eh
Sum of electronic and thermal Enthalpies -1335.830077 Eh
Sum of electronic and thermal Free Energies -1335.918466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1736 10.0073 2.2739 11.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9273 -164.0814 -172.8993 -35.1013 -8.7740 -1.7591

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