GENERAL INFO

Title: 000054701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 3
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: -1222.02546928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5019 -5.0974 -0.2953 6.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2141 -154.7625 -158.3607 0.4677 -6.4323 -2.6628

JOB |

Energies

Energy Value Units
SCF Done: -1222.02542208 Eh
Zero-point correction 0.459655 Eh
Thermal correction to Energy 0.486331 Eh
Thermal correction to Enthalpy 0.487276 Eh
Thermal correction to Gibbs Free Energy 0.396928 Eh
Sum of electronic and zero-point Energies -1221.565767 Eh
Sum of electronic and thermal Energies -1221.539091 Eh
Sum of electronic and thermal Enthalpies -1221.538146 Eh
Sum of electronic and thermal Free Energies -1221.628494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9494 4.7268 0.6278 6.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6024 -154.9000 -158.4783 -0.3389 6.3694 -2.9045

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