GENERAL INFO

Title: 000063399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1028.89601443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3859 3.8650 2.7107 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3908 -144.0844 -134.6947 26.9719 7.5270 -5.2843

JOB |

Energies

Energy Value Units
SCF Done: -1028.89602259 Eh
Zero-point correction 0.357564 Eh
Thermal correction to Energy 0.377281 Eh
Thermal correction to Enthalpy 0.378225 Eh
Thermal correction to Gibbs Free Energy 0.307303 Eh
Sum of electronic and zero-point Energies -1028.538458 Eh
Sum of electronic and thermal Energies -1028.518742 Eh
Sum of electronic and thermal Enthalpies -1028.517798 Eh
Sum of electronic and thermal Free Energies -1028.588719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4834 3.8699 -2.5001 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7733 -142.8495 -134.5081 -26.2023 6.6028 4.8091

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