GENERAL INFO

Title: 000245889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152097
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: -1185.49040890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.2489 0.0171 0.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3752 -179.0989 -150.5538 -0.0873 1.2485 -1.3049

JOB |

Energies

Energy Value Units
SCF Done: -1185.49040103 Eh
Zero-point correction 0.404717 Eh
Thermal correction to Energy 0.431006 Eh
Thermal correction to Enthalpy 0.431950 Eh
Thermal correction to Gibbs Free Energy 0.346584 Eh
Sum of electronic and zero-point Energies -1185.085684 Eh
Sum of electronic and thermal Energies -1185.059395 Eh
Sum of electronic and thermal Enthalpies -1185.058451 Eh
Sum of electronic and thermal Free Energies -1185.143817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0110 -0.2493 0.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4219 -150.5715 -179.0575 1.5235 0.0523 1.8850

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