GENERAL INFO

Title: 000222582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O2
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: -1143.25206347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -0.0005 -0.0075 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0191 -141.3216 -158.8038 31.9438 1.6689 -2.2494

JOB |

Energies

Energy Value Units
SCF Done: -1143.25207641 Eh
Zero-point correction 0.382381 Eh
Thermal correction to Energy 0.408023 Eh
Thermal correction to Enthalpy 0.408967 Eh
Thermal correction to Gibbs Free Energy 0.320554 Eh
Sum of electronic and zero-point Energies -1142.869696 Eh
Sum of electronic and thermal Energies -1142.844054 Eh
Sum of electronic and thermal Enthalpies -1142.843109 Eh
Sum of electronic and thermal Free Energies -1142.931523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.0007 0.0075 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5328 -141.9134 -158.6965 -31.7921 0.9947 2.6029

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