GENERAL INFO

Title: 000239060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O
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: -917.109653495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8309 0.8280 -3.2893 3.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3854 -121.1253 -129.4382 -0.5911 4.2168 5.5552

JOB |

Energies

Energy Value Units
SCF Done: -917.109629801 Eh
Zero-point correction 0.299285 Eh
Thermal correction to Energy 0.317565 Eh
Thermal correction to Enthalpy 0.318510 Eh
Thermal correction to Gibbs Free Energy 0.249907 Eh
Sum of electronic and zero-point Energies -916.810344 Eh
Sum of electronic and thermal Energies -916.792064 Eh
Sum of electronic and thermal Enthalpies -916.791120 Eh
Sum of electronic and thermal Free Energies -916.859723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8118 -0.8685 -3.2892 3.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4424 -120.8602 -129.7587 -1.3186 -4.2768 -5.2180

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