GENERAL INFO

Title: 000286797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N8O3
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: -1399.09719855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9798 -4.3813 1.1933 5.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0488 -183.9103 -162.3917 13.1221 -3.1020 -4.8319

JOB |

Energies

Energy Value Units
SCF Done: -1399.09717403 Eh
Zero-point correction 0.404265 Eh
Thermal correction to Energy 0.432878 Eh
Thermal correction to Enthalpy 0.433822 Eh
Thermal correction to Gibbs Free Energy 0.339058 Eh
Sum of electronic and zero-point Energies -1398.692909 Eh
Sum of electronic and thermal Energies -1398.664296 Eh
Sum of electronic and thermal Enthalpies -1398.663352 Eh
Sum of electronic and thermal Free Energies -1398.758116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9095 -4.4812 -0.9755 5.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9370 -184.1757 -162.1077 -13.9792 2.1277 6.4282

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