GENERAL INFO

Title: 000267129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165381
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: -992.304692979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4992 0.7909 0.6609 1.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3466 -121.9184 -111.5493 8.9352 -18.2950 -8.5573

JOB |

Energies

Energy Value Units
SCF Done: -992.304697157 Eh
Zero-point correction 0.304496 Eh
Thermal correction to Energy 0.323463 Eh
Thermal correction to Enthalpy 0.324407 Eh
Thermal correction to Gibbs Free Energy 0.256608 Eh
Sum of electronic and zero-point Energies -992.000202 Eh
Sum of electronic and thermal Energies -991.981235 Eh
Sum of electronic and thermal Enthalpies -991.980290 Eh
Sum of electronic and thermal Free Energies -992.048089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4665 0.7083 0.8125 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0505 -124.0524 -115.8304 9.1814 -20.9238 -5.5757

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