GENERAL INFO

Title: 000267141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O3
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: -1107.91505536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2454 -0.0720 1.4300 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7217 -147.0810 -144.4547 18.0897 11.6501 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -1107.91504021 Eh
Zero-point correction 0.358017 Eh
Thermal correction to Energy 0.380751 Eh
Thermal correction to Enthalpy 0.381695 Eh
Thermal correction to Gibbs Free Energy 0.303836 Eh
Sum of electronic and zero-point Energies -1107.557024 Eh
Sum of electronic and thermal Energies -1107.534289 Eh
Sum of electronic and thermal Enthalpies -1107.533345 Eh
Sum of electronic and thermal Free Energies -1107.611204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 0.0130 1.4304 1.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1417 -147.5378 -144.7110 18.0997 -10.5440 -0.2384

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