GENERAL INFO

Title: 000274598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169772
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: -1107.57643224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1069 0.8828 0.0151 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6957 -131.6524 -155.6267 -2.1581 2.6823 0.5056

JOB |

Energies

Energy Value Units
SCF Done: -1107.57645555 Eh
Zero-point correction 0.340556 Eh
Thermal correction to Energy 0.363098 Eh
Thermal correction to Enthalpy 0.364043 Eh
Thermal correction to Gibbs Free Energy 0.286251 Eh
Sum of electronic and zero-point Energies -1107.235900 Eh
Sum of electronic and thermal Energies -1107.213357 Eh
Sum of electronic and thermal Enthalpies -1107.212413 Eh
Sum of electronic and thermal Free Energies -1107.290205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0849 0.9267 0.1064 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5707 -131.9060 -155.3472 -2.5547 2.3505 2.6746

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