GENERAL INFO

Title: 000216591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135031
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: -1185.36355860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3516 1.5982 0.0920 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4061 -152.9982 -139.1138 1.1652 -7.0004 -7.4375

JOB |

Energies

Energy Value Units
SCF Done: -1185.36354240 Eh
Zero-point correction 0.404750 Eh
Thermal correction to Energy 0.430691 Eh
Thermal correction to Enthalpy 0.431635 Eh
Thermal correction to Gibbs Free Energy 0.347007 Eh
Sum of electronic and zero-point Energies -1184.958792 Eh
Sum of electronic and thermal Energies -1184.932851 Eh
Sum of electronic and thermal Enthalpies -1184.931907 Eh
Sum of electronic and thermal Free Energies -1185.016535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 0.2476 -1.5240 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7780 -137.1383 -155.5674 -6.2770 -1.4896 -2.6483

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