GENERAL INFO

Title: 000059625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 2
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: -1328.68842802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1187 -151.2533 -171.8430 -31.8745 -3.2910 1.2450

JOB |

Energies

Energy Value Units
SCF Done: -1328.68839685 Eh
Zero-point correction 0.403600 Eh
Thermal correction to Energy 0.431625 Eh
Thermal correction to Enthalpy 0.432569 Eh
Thermal correction to Gibbs Free Energy 0.343016 Eh
Sum of electronic and zero-point Energies -1328.284797 Eh
Sum of electronic and thermal Energies -1328.256772 Eh
Sum of electronic and thermal Enthalpies -1328.255828 Eh
Sum of electronic and thermal Free Energies -1328.345381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2061 -153.0421 -171.9694 31.2320 -0.6452 0.5444

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