GENERAL INFO

Title: 000221228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129818
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: -1107.91279888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3534 1.0599 -1.0486 5.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3913 -141.6837 -147.2777 3.3615 0.6071 3.5957

JOB |

Energies

Energy Value Units
SCF Done: -1107.91273681 Eh
Zero-point correction 0.358358 Eh
Thermal correction to Energy 0.380909 Eh
Thermal correction to Enthalpy 0.381853 Eh
Thermal correction to Gibbs Free Energy 0.301489 Eh
Sum of electronic and zero-point Energies -1107.554379 Eh
Sum of electronic and thermal Energies -1107.531828 Eh
Sum of electronic and thermal Enthalpies -1107.530883 Eh
Sum of electronic and thermal Free Energies -1107.611248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3841 1.2031 0.6730 5.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4630 -143.4549 -145.5519 -3.6267 0.9861 -4.3632

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