GENERAL INFO

Title: 000054709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1374.27314004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7492 4.5339 -2.8655 7.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2770 -174.3868 -188.0557 0.0887 0.5920 5.2388

JOB |

Energies

Energy Value Units
SCF Done: -1374.27305576 Eh
Zero-point correction 0.478867 Eh
Thermal correction to Energy 0.509435 Eh
Thermal correction to Enthalpy 0.510379 Eh
Thermal correction to Gibbs Free Energy 0.413208 Eh
Sum of electronic and zero-point Energies -1373.794189 Eh
Sum of electronic and thermal Energies -1373.763621 Eh
Sum of electronic and thermal Enthalpies -1373.762677 Eh
Sum of electronic and thermal Free Energies -1373.859847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6520 -3.8131 3.8930 7.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9546 -172.5139 -187.0098 -0.7600 1.7359 0.2146

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