GENERAL INFO

Title: 000258634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O2
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: -1110.04467614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0013 -0.0005 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6180 -153.4677 -154.7823 -0.5713 0.5462 4.1417

JOB |

Energies

Energy Value Units
SCF Done: -1110.04468634 Eh
Zero-point correction 0.390217 Eh
Thermal correction to Energy 0.412630 Eh
Thermal correction to Enthalpy 0.413574 Eh
Thermal correction to Gibbs Free Energy 0.334880 Eh
Sum of electronic and zero-point Energies -1109.654469 Eh
Sum of electronic and thermal Energies -1109.632057 Eh
Sum of electronic and thermal Enthalpies -1109.631113 Eh
Sum of electronic and thermal Free Energies -1109.709806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0013 0.0005 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6143 -153.2197 -155.0356 0.2254 -0.5549 4.0975

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