GENERAL INFO

Title: 000270497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172850
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: -1032.71747713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 4.1312 -1.8985 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2999 -138.4917 -141.9056 -3.0185 -3.7499 -2.9424

JOB |

Energies

Energy Value Units
SCF Done: -1032.71756605 Eh
Zero-point correction 0.353023 Eh
Thermal correction to Energy 0.374991 Eh
Thermal correction to Enthalpy 0.375935 Eh
Thermal correction to Gibbs Free Energy 0.301597 Eh
Sum of electronic and zero-point Energies -1032.364543 Eh
Sum of electronic and thermal Energies -1032.342575 Eh
Sum of electronic and thermal Enthalpies -1032.341631 Eh
Sum of electronic and thermal Free Energies -1032.415969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5598 -4.2732 1.4784 4.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9736 -137.0414 -142.3557 3.4557 4.3841 -2.4179

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