GENERAL INFO

Title: 000274069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.50003461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7628 -2.2280 2.2626 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5116 -142.3463 -143.9129 -2.3416 4.9242 7.3323

JOB |

Energies

Energy Value Units
SCF Done: -1032.50004760 Eh
Zero-point correction 0.338412 Eh
Thermal correction to Energy 0.359166 Eh
Thermal correction to Enthalpy 0.360110 Eh
Thermal correction to Gibbs Free Energy 0.287214 Eh
Sum of electronic and zero-point Energies -1032.161635 Eh
Sum of electronic and thermal Energies -1032.140882 Eh
Sum of electronic and thermal Enthalpies -1032.139938 Eh
Sum of electronic and thermal Free Energies -1032.212833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9835 2.0418 -2.2552 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1737 -141.6498 -143.7918 3.7915 -5.6975 6.7218

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