GENERAL INFO

Title: 000244299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N8O2
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: -1438.22237524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0030 -2.8469 2.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5021 -186.3767 -184.4917 3.1984 -0.0002 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1438.22238424 Eh
Zero-point correction 0.419421 Eh
Thermal correction to Energy 0.449372 Eh
Thermal correction to Enthalpy 0.450316 Eh
Thermal correction to Gibbs Free Energy 0.354548 Eh
Sum of electronic and zero-point Energies -1437.802964 Eh
Sum of electronic and thermal Energies -1437.773012 Eh
Sum of electronic and thermal Enthalpies -1437.772068 Eh
Sum of electronic and thermal Free Energies -1437.867836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 2.8470 2.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4375 -186.4431 -184.7380 -0.5715 0.0004 -0.0001

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