GENERAL INFO

Title: 000229726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141372
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: -1475.58934713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2409 -3.9578 0.8277 4.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1589 -180.9679 -179.1545 2.4955 -4.5064 -4.3852

JOB |

Energies

Energy Value Units
SCF Done: -1475.58935662 Eh
Zero-point correction 0.433642 Eh
Thermal correction to Energy 0.463946 Eh
Thermal correction to Enthalpy 0.464891 Eh
Thermal correction to Gibbs Free Energy 0.369494 Eh
Sum of electronic and zero-point Energies -1475.155715 Eh
Sum of electronic and thermal Energies -1475.125410 Eh
Sum of electronic and thermal Enthalpies -1475.124466 Eh
Sum of electronic and thermal Free Energies -1475.219863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2804 -3.9618 0.6890 4.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2806 -180.4332 -179.4616 3.3087 -3.5936 -4.3427

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