GENERAL INFO

Title: 000245761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2
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: -1032.73200484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8484 2.3576 2.7527 5.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4813 -133.7200 -141.6744 6.1736 5.8509 -6.9904

JOB |

Energies

Energy Value Units
SCF Done: -1032.73195944 Eh
Zero-point correction 0.353077 Eh
Thermal correction to Energy 0.374698 Eh
Thermal correction to Enthalpy 0.375642 Eh
Thermal correction to Gibbs Free Energy 0.302842 Eh
Sum of electronic and zero-point Energies -1032.378882 Eh
Sum of electronic and thermal Energies -1032.357261 Eh
Sum of electronic and thermal Enthalpies -1032.356317 Eh
Sum of electronic and thermal Free Energies -1032.429117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0259 1.2250 -3.2002 5.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0281 -131.1889 -145.4753 -1.1567 5.3091 4.5577

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