GENERAL INFO

Title: 000292402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181156
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: -992.288234716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0824 1.2688 -0.4002 3.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3805 -133.4245 -138.8830 -1.0606 -0.9785 -10.7411

JOB |

Energies

Energy Value Units
SCF Done: -992.288216035 Eh
Zero-point correction 0.302496 Eh
Thermal correction to Energy 0.322090 Eh
Thermal correction to Enthalpy 0.323034 Eh
Thermal correction to Gibbs Free Energy 0.253682 Eh
Sum of electronic and zero-point Energies -991.985720 Eh
Sum of electronic and thermal Energies -991.966126 Eh
Sum of electronic and thermal Enthalpies -991.965182 Eh
Sum of electronic and thermal Free Energies -992.034534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0868 -1.2791 0.3290 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1714 -132.1435 -140.1997 1.4799 1.2425 -10.2985

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