GENERAL INFO

Title: 000147931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 8 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: -1475.34332928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6975 13.8969 8.9756 17.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7261 -196.6659 -187.7352 10.5362 -4.5199 3.7846

JOB |

Energies

Energy Value Units
SCF Done: -1475.34325216 Eh
Zero-point correction 0.432098 Eh
Thermal correction to Energy 0.461262 Eh
Thermal correction to Enthalpy 0.462206 Eh
Thermal correction to Gibbs Free Energy 0.370344 Eh
Sum of electronic and zero-point Energies -1474.911154 Eh
Sum of electronic and thermal Energies -1474.881990 Eh
Sum of electronic and thermal Enthalpies -1474.881046 Eh
Sum of electronic and thermal Free Energies -1474.972908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8632 -11.0536 -7.4538 17.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9250 -177.2989 -190.6449 -26.6451 5.6889 0.4881

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