GENERAL INFO

Title: 000277227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174166
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: -1107.91800287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1955 0.1154 -0.3311 0.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4215 -147.2670 -143.3903 -2.2206 2.2233 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1107.91792861 Eh
Zero-point correction 0.357922 Eh
Thermal correction to Energy 0.379847 Eh
Thermal correction to Enthalpy 0.380791 Eh
Thermal correction to Gibbs Free Energy 0.305686 Eh
Sum of electronic and zero-point Energies -1107.560006 Eh
Sum of electronic and thermal Energies -1107.538082 Eh
Sum of electronic and thermal Enthalpies -1107.537138 Eh
Sum of electronic and thermal Free Energies -1107.612243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2662 -0.0536 -0.2966 0.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2159 -145.0230 -142.8575 -4.1144 -2.1696 1.2759

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