GENERAL INFO

Title: 000226184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.37030491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 -1.2764 -0.4417 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2070 -151.2776 -148.5580 -0.7511 9.5733 10.3965

JOB |

Energies

Energy Value Units
SCF Done: -1185.37025645 Eh
Zero-point correction 0.405697 Eh
Thermal correction to Energy 0.431593 Eh
Thermal correction to Enthalpy 0.432538 Eh
Thermal correction to Gibbs Free Energy 0.347038 Eh
Sum of electronic and zero-point Energies -1184.964560 Eh
Sum of electronic and thermal Energies -1184.938663 Eh
Sum of electronic and thermal Enthalpies -1184.937719 Eh
Sum of electronic and thermal Free Energies -1185.023218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 1.0444 0.7226 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2650 -140.1902 -158.3014 6.4401 -10.8210 2.7156

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