GENERAL INFO

Title: 000229544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O2
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: -1107.65192712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0243 -1.9627 0.6228 2.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0282 -140.5480 -151.9752 -11.1991 -10.0412 7.3222

JOB |

Energies

Energy Value Units
SCF Done: -1107.65193132 Eh
Zero-point correction 0.342106 Eh
Thermal correction to Energy 0.363630 Eh
Thermal correction to Enthalpy 0.364574 Eh
Thermal correction to Gibbs Free Energy 0.290142 Eh
Sum of electronic and zero-point Energies -1107.309825 Eh
Sum of electronic and thermal Energies -1107.288301 Eh
Sum of electronic and thermal Enthalpies -1107.287357 Eh
Sum of electronic and thermal Free Energies -1107.361789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1980 1.6674 -0.8499 2.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9629 -140.9800 -153.6116 7.7534 9.3209 4.9937

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