GENERAL INFO

Title: 000267274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N6O4
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: -1402.97871021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1703 1.8535 9.8573 10.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5954 -154.4564 -167.0823 2.8134 -15.8305 -6.0117

JOB |

Energies

Energy Value Units
SCF Done: -1402.97872768 Eh
Zero-point correction 0.407346 Eh
Thermal correction to Energy 0.434481 Eh
Thermal correction to Enthalpy 0.435425 Eh
Thermal correction to Gibbs Free Energy 0.349471 Eh
Sum of electronic and zero-point Energies -1402.571382 Eh
Sum of electronic and thermal Energies -1402.544247 Eh
Sum of electronic and thermal Enthalpies -1402.543303 Eh
Sum of electronic and thermal Free Energies -1402.629257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3095 -2.0528 9.8001 10.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7298 -154.7313 -168.2393 4.8227 15.7936 4.7908

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