GENERAL INFO

Title: 000177364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 4
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: -1294.73395585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 1.7730 0.5811 1.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3520 -144.6012 -163.1788 9.9023 20.1679 -0.8664

JOB |

Energies

Energy Value Units
SCF Done: -1294.73395715 Eh
Zero-point correction 0.417289 Eh
Thermal correction to Energy 0.444042 Eh
Thermal correction to Enthalpy 0.444986 Eh
Thermal correction to Gibbs Free Energy 0.356093 Eh
Sum of electronic and zero-point Energies -1294.316668 Eh
Sum of electronic and thermal Energies -1294.289915 Eh
Sum of electronic and thermal Enthalpies -1294.288971 Eh
Sum of electronic and thermal Free Energies -1294.377864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 1.7538 0.6653 1.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2623 -144.7884 -164.1404 9.1036 20.1312 -0.5204

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