GENERAL INFO

Title: 000267744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O2
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: -989.838596898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5175 0.6447 -2.3073 6.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2629 -120.6760 -133.7955 -8.8575 0.9136 -3.4804

JOB |

Energies

Energy Value Units
SCF Done: -989.838606192 Eh
Zero-point correction 0.341793 Eh
Thermal correction to Energy 0.361732 Eh
Thermal correction to Enthalpy 0.362677 Eh
Thermal correction to Gibbs Free Energy 0.290459 Eh
Sum of electronic and zero-point Energies -989.496813 Eh
Sum of electronic and thermal Energies -989.476874 Eh
Sum of electronic and thermal Enthalpies -989.475930 Eh
Sum of electronic and thermal Free Energies -989.548147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5104 1.6694 1.7468 6.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1665 -120.3198 -133.6178 8.9023 -3.3257 -3.3352

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