GENERAL INFO

Title: 000049843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 1
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: -914.719132753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8167 3.0765 -1.4459 5.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0667 -135.3394 -120.4967 5.3198 4.7913 -0.3510

JOB |

Energies

Energy Value Units
SCF Done: -914.719024275 Eh
Zero-point correction 0.337580 Eh
Thermal correction to Energy 0.356657 Eh
Thermal correction to Enthalpy 0.357601 Eh
Thermal correction to Gibbs Free Energy 0.289434 Eh
Sum of electronic and zero-point Energies -914.381444 Eh
Sum of electronic and thermal Energies -914.362368 Eh
Sum of electronic and thermal Enthalpies -914.361423 Eh
Sum of electronic and thermal Free Energies -914.429591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5382 3.6963 0.7049 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3377 -132.5614 -122.4007 -6.1694 5.8065 3.9285

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