GENERAL INFO

Title: 000266370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165929
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: -1252.50876066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 -2.4466 0.2659 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4713 -163.3941 -168.0663 2.2739 19.4421 -0.6426

JOB |

Energies

Energy Value Units
SCF Done: -1252.50880205 Eh
Zero-point correction 0.394851 Eh
Thermal correction to Energy 0.419864 Eh
Thermal correction to Enthalpy 0.420808 Eh
Thermal correction to Gibbs Free Energy 0.335957 Eh
Sum of electronic and zero-point Energies -1252.113951 Eh
Sum of electronic and thermal Energies -1252.088938 Eh
Sum of electronic and thermal Enthalpies -1252.087994 Eh
Sum of electronic and thermal Free Energies -1252.172845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0324 2.4613 0.0002 2.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0375 -161.5845 -166.5786 -0.0390 -21.1607 -0.1231

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