GENERAL INFO

Title: 000241387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.80344372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0013 -1.2783 1.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5468 -141.0170 -143.3214 6.0396 -0.0087 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1108.80344369 Eh
Zero-point correction 0.368920 Eh
Thermal correction to Energy 0.389415 Eh
Thermal correction to Enthalpy 0.390359 Eh
Thermal correction to Gibbs Free Energy 0.317861 Eh
Sum of electronic and zero-point Energies -1108.434523 Eh
Sum of electronic and thermal Energies -1108.414029 Eh
Sum of electronic and thermal Enthalpies -1108.413084 Eh
Sum of electronic and thermal Free Energies -1108.485583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.2783 0.0002 1.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5448 -143.7399 -141.0190 -0.0004 -6.0409 0.0020

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