GENERAL INFO

Title: 000250346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O2
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: -992.327038286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5320 2.2215 0.8773 4.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9596 -117.5011 -145.3383 11.5205 -1.8398 2.3849

JOB |

Energies

Energy Value Units
SCF Done: -992.326967625 Eh
Zero-point correction 0.304288 Eh
Thermal correction to Energy 0.323510 Eh
Thermal correction to Enthalpy 0.324455 Eh
Thermal correction to Gibbs Free Energy 0.254106 Eh
Sum of electronic and zero-point Energies -992.022679 Eh
Sum of electronic and thermal Energies -992.003457 Eh
Sum of electronic and thermal Enthalpies -992.002513 Eh
Sum of electronic and thermal Free Energies -992.072861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6151 -2.2018 -0.5140 4.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2431 -118.4153 -145.3608 -10.5517 3.6864 -1.8709

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