GENERAL INFO

Title: 000213502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124798
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: -1107.62996008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9288 -1.7622 1.6363 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5708 -147.7578 -141.8768 4.2482 0.8782 -0.5719

JOB |

Energies

Energy Value Units
SCF Done: -1107.62998264 Eh
Zero-point correction 0.343001 Eh
Thermal correction to Energy 0.364375 Eh
Thermal correction to Enthalpy 0.365319 Eh
Thermal correction to Gibbs Free Energy 0.290198 Eh
Sum of electronic and zero-point Energies -1107.286982 Eh
Sum of electronic and thermal Energies -1107.265608 Eh
Sum of electronic and thermal Enthalpies -1107.264663 Eh
Sum of electronic and thermal Free Energies -1107.339785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1170 1.3375 1.7978 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1528 -149.1350 -141.8570 3.6854 -0.6628 0.5148

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