GENERAL INFO

Title: 000257811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161561
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: -1107.83213000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8180 -0.3680 -1.4965 3.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4067 -138.6893 -134.0494 -6.7180 -2.6359 -0.3465

JOB |

Energies

Energy Value Units
SCF Done: -1107.83211655 Eh
Zero-point correction 0.358053 Eh
Thermal correction to Energy 0.379976 Eh
Thermal correction to Enthalpy 0.380920 Eh
Thermal correction to Gibbs Free Energy 0.306271 Eh
Sum of electronic and zero-point Energies -1107.474063 Eh
Sum of electronic and thermal Energies -1107.452141 Eh
Sum of electronic and thermal Enthalpies -1107.451196 Eh
Sum of electronic and thermal Free Energies -1107.525846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7758 1.1557 1.1287 3.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1477 -136.5143 -137.7123 3.6533 -6.5025 3.2467

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