GENERAL INFO

Title: 000249403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153359
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: -992.274094360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6878 -1.0448 -1.7604 7.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8128 -136.1650 -138.1241 -16.1440 -15.6996 1.5677

JOB |

Energies

Energy Value Units
SCF Done: -992.274100424 Eh
Zero-point correction 0.302001 Eh
Thermal correction to Energy 0.321517 Eh
Thermal correction to Enthalpy 0.322461 Eh
Thermal correction to Gibbs Free Energy 0.253192 Eh
Sum of electronic and zero-point Energies -991.972100 Eh
Sum of electronic and thermal Energies -991.952583 Eh
Sum of electronic and thermal Enthalpies -991.951639 Eh
Sum of electronic and thermal Free Energies -992.020909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8058 -1.5346 -0.0130 7.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9886 -132.3666 -138.6246 24.3587 -0.0404 0.0673

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