GENERAL INFO

Title: 000087294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1066.97264945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2614 -0.9881 0.2856 9.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6839 -136.8694 -151.4301 5.7415 -2.1397 -6.9416

JOB |

Energies

Energy Value Units
SCF Done: -1066.97265260 Eh
Zero-point correction 0.360735 Eh
Thermal correction to Energy 0.382218 Eh
Thermal correction to Enthalpy 0.383162 Eh
Thermal correction to Gibbs Free Energy 0.309680 Eh
Sum of electronic and zero-point Energies -1066.611917 Eh
Sum of electronic and thermal Energies -1066.590435 Eh
Sum of electronic and thermal Enthalpies -1066.589491 Eh
Sum of electronic and thermal Free Energies -1066.662973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2486 1.1403 -0.1263 9.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3535 -134.7133 -153.8776 6.5058 -1.0210 -2.5104

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