GENERAL INFO

Title: 000063485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1065.76504564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 -0.3296 -2.3442 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1303 -130.3017 -150.0331 -5.4420 -8.8152 -0.8850

JOB |

Energies

Energy Value Units
SCF Done: -1065.76503703 Eh
Zero-point correction 0.337023 Eh
Thermal correction to Energy 0.358387 Eh
Thermal correction to Enthalpy 0.359331 Eh
Thermal correction to Gibbs Free Energy 0.285575 Eh
Sum of electronic and zero-point Energies -1065.428014 Eh
Sum of electronic and thermal Energies -1065.406650 Eh
Sum of electronic and thermal Enthalpies -1065.405706 Eh
Sum of electronic and thermal Free Energies -1065.479462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1452 -0.2931 2.3629 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9597 -130.1583 -150.3917 5.3810 -8.5463 0.7696

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