GENERAL INFO

Title: 000225245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N8O4
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: -1475.59098969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -8.0190 0.7137 8.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9795 -172.4380 -186.4705 0.2896 8.7578 -1.0201

JOB |

Energies

Energy Value Units
SCF Done: -1475.59097106 Eh
Zero-point correction 0.434490 Eh
Thermal correction to Energy 0.464241 Eh
Thermal correction to Enthalpy 0.465185 Eh
Thermal correction to Gibbs Free Energy 0.371524 Eh
Sum of electronic and zero-point Energies -1475.156481 Eh
Sum of electronic and thermal Energies -1475.126730 Eh
Sum of electronic and thermal Enthalpies -1475.125786 Eh
Sum of electronic and thermal Free Energies -1475.219447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7933 -2.4697 -0.4295 8.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6551 -191.5877 -183.3968 -3.0347 0.6472 7.7345

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