GENERAL INFO

Title: 000237057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144854
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: -1032.46760357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9675 0.3305 -1.4715 2.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4751 -128.7664 -142.4831 0.6202 0.5578 -4.1835

JOB |

Energies

Energy Value Units
SCF Done: -1032.46757920 Eh
Zero-point correction 0.338148 Eh
Thermal correction to Energy 0.358672 Eh
Thermal correction to Enthalpy 0.359617 Eh
Thermal correction to Gibbs Free Energy 0.286802 Eh
Sum of electronic and zero-point Energies -1032.129431 Eh
Sum of electronic and thermal Energies -1032.108907 Eh
Sum of electronic and thermal Enthalpies -1032.107963 Eh
Sum of electronic and thermal Free Energies -1032.180777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0579 -0.2427 -1.3592 2.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4157 -128.4549 -143.0085 1.1073 -0.8826 3.3570

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