GENERAL INFO

Title: 000254038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O
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: -799.308997643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 3.9894 -2.2238 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7942 -106.2203 -115.5296 -0.5551 -11.9395 10.5785

JOB |

Energies

Energy Value Units
SCF Done: -799.309008226 Eh
Zero-point correction 0.297429 Eh
Thermal correction to Energy 0.313898 Eh
Thermal correction to Enthalpy 0.314842 Eh
Thermal correction to Gibbs Free Energy 0.252704 Eh
Sum of electronic and zero-point Energies -799.011579 Eh
Sum of electronic and thermal Energies -798.995110 Eh
Sum of electronic and thermal Enthalpies -798.994166 Eh
Sum of electronic and thermal Free Energies -799.056305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4554 -4.3181 -1.9533 4.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9451 -118.7106 -102.8829 -11.3478 8.6142 1.4778

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