GENERAL INFO

Title: 000270271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173244
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: -1107.65700434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5845 -5.6980 -6.2339 8.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8384 -151.3648 -140.9124 15.3851 17.1742 -15.8942

JOB |

Energies

Energy Value Units
SCF Done: -1107.65700808 Eh
Zero-point correction 0.342418 Eh
Thermal correction to Energy 0.364530 Eh
Thermal correction to Enthalpy 0.365474 Eh
Thermal correction to Gibbs Free Energy 0.288816 Eh
Sum of electronic and zero-point Energies -1107.314590 Eh
Sum of electronic and thermal Energies -1107.292478 Eh
Sum of electronic and thermal Enthalpies -1107.291534 Eh
Sum of electronic and thermal Free Energies -1107.368192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7318 7.3451 4.0749 8.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1940 -158.7819 -132.7595 -19.8499 -11.5975 -9.2739

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