GENERAL INFO

Title: 000297949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N4O3
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: -1221.96562492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4233 6.6919 9.7649 11.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1310 -161.8755 -189.5861 -3.5686 -17.9602 -16.0080

JOB |

Energies

Energy Value Units
SCF Done: -1221.96535050 Eh
Zero-point correction 0.460498 Eh
Thermal correction to Energy 0.485014 Eh
Thermal correction to Enthalpy 0.485958 Eh
Thermal correction to Gibbs Free Energy 0.406009 Eh
Sum of electronic and zero-point Energies -1221.504853 Eh
Sum of electronic and thermal Energies -1221.480336 Eh
Sum of electronic and thermal Enthalpies -1221.479392 Eh
Sum of electronic and thermal Free Energies -1221.559342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8940 11.1873 0.0282 11.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0101 -176.0597 -152.8244 16.6069 0.2622 -1.6257

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