GENERAL INFO

Title: 000266283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O
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: -1066.97138830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 1.2873 0.3807 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8445 -139.5364 -152.0965 -5.9373 5.5567 -8.9363

JOB |

Energies

Energy Value Units
SCF Done: -1066.97140418 Eh
Zero-point correction 0.359163 Eh
Thermal correction to Energy 0.381872 Eh
Thermal correction to Enthalpy 0.382816 Eh
Thermal correction to Gibbs Free Energy 0.304512 Eh
Sum of electronic and zero-point Energies -1066.612241 Eh
Sum of electronic and thermal Energies -1066.589533 Eh
Sum of electronic and thermal Enthalpies -1066.588588 Eh
Sum of electronic and thermal Free Energies -1066.666892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1567 -1.2531 -0.3831 1.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4048 -139.6419 -152.1649 5.4440 -5.8383 -8.7708

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