GENERAL INFO

Title: 000271430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O2
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: -1142.08993312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 2.1317 0.2369 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4919 -144.1027 -155.6144 0.1513 -2.0264 0.5981

JOB |

Energies

Energy Value Units
SCF Done: -1142.08996706 Eh
Zero-point correction 0.366146 Eh
Thermal correction to Energy 0.387883 Eh
Thermal correction to Enthalpy 0.388828 Eh
Thermal correction to Gibbs Free Energy 0.313694 Eh
Sum of electronic and zero-point Energies -1141.723821 Eh
Sum of electronic and thermal Energies -1141.702084 Eh
Sum of electronic and thermal Enthalpies -1141.701139 Eh
Sum of electronic and thermal Free Energies -1141.776273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 -2.0665 -0.5742 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4834 -144.6607 -155.1227 -0.4768 1.9718 2.3951

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