GENERAL INFO

Title: 000240829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O
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: -914.704975173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2372 2.3434 -0.5501 3.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7542 -122.2158 -122.1762 11.1134 -0.2241 4.0175

JOB |

Energies

Energy Value Units
SCF Done: -914.705014503 Eh
Zero-point correction 0.340617 Eh
Thermal correction to Energy 0.358190 Eh
Thermal correction to Enthalpy 0.359135 Eh
Thermal correction to Gibbs Free Energy 0.295099 Eh
Sum of electronic and zero-point Energies -914.364397 Eh
Sum of electronic and thermal Energies -914.346824 Eh
Sum of electronic and thermal Enthalpies -914.345880 Eh
Sum of electronic and thermal Free Energies -914.409916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9798 2.4588 0.9135 3.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9396 -118.9233 -123.1955 -10.3904 -2.0032 -3.4385

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