GENERAL INFO

Title: 000262187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O2
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: -1144.42473976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9963 1.9995 -3.2130 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0153 -172.0452 -141.3561 11.1959 16.6330 -8.3223

JOB |

Energies

Energy Value Units
SCF Done: -1144.42459123 Eh
Zero-point correction 0.408755 Eh
Thermal correction to Energy 0.432000 Eh
Thermal correction to Enthalpy 0.432944 Eh
Thermal correction to Gibbs Free Energy 0.349857 Eh
Sum of electronic and zero-point Energies -1144.015836 Eh
Sum of electronic and thermal Energies -1143.992591 Eh
Sum of electronic and thermal Enthalpies -1143.991647 Eh
Sum of electronic and thermal Free Energies -1144.074735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9936 -1.3657 -3.5309 4.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5675 -173.0291 -139.3526 16.0879 -13.3371 0.5619

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