GENERAL INFO

Title: 000148129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 4 O 2
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: -1300.23278926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6087 2.5078 2.5311 3.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5269 -177.4767 -178.7888 36.4162 -20.3999 3.5711

JOB |

Energies

Energy Value Units
SCF Done: -1300.23268403 Eh
Zero-point correction 0.497778 Eh
Thermal correction to Energy 0.527394 Eh
Thermal correction to Enthalpy 0.528338 Eh
Thermal correction to Gibbs Free Energy 0.431194 Eh
Sum of electronic and zero-point Energies -1299.734906 Eh
Sum of electronic and thermal Energies -1299.705290 Eh
Sum of electronic and thermal Enthalpies -1299.704346 Eh
Sum of electronic and thermal Free Energies -1299.801490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 -3.5650 0.0306 3.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4202 -174.7425 -183.7468 11.5648 39.1480 0.1966

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