GENERAL INFO

Title: 000295932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N6O2
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: -1252.72311006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 -0.2440 -1.8730 1.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4691 -158.5967 -161.6659 -19.7393 -5.7869 -4.6160

JOB |

Energies

Energy Value Units
SCF Done: -1252.72298659 Eh
Zero-point correction 0.396888 Eh
Thermal correction to Energy 0.422784 Eh
Thermal correction to Enthalpy 0.423728 Eh
Thermal correction to Gibbs Free Energy 0.338451 Eh
Sum of electronic and zero-point Energies -1252.326098 Eh
Sum of electronic and thermal Energies -1252.300202 Eh
Sum of electronic and thermal Enthalpies -1252.299258 Eh
Sum of electronic and thermal Free Energies -1252.384535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4938 0.5002 -1.8327 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1263 -159.4386 -160.2807 -20.7098 3.5093 4.4805

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