GENERAL INFO

Title: 000268602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164314
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: -992.274137666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 5.5863 2.0681 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0541 -136.9967 -134.0629 -6.1415 -7.2103 -6.9738

JOB |

Energies

Energy Value Units
SCF Done: -992.274180953 Eh
Zero-point correction 0.301942 Eh
Thermal correction to Energy 0.322495 Eh
Thermal correction to Enthalpy 0.323439 Eh
Thermal correction to Gibbs Free Energy 0.249575 Eh
Sum of electronic and zero-point Energies -991.972239 Eh
Sum of electronic and thermal Energies -991.951686 Eh
Sum of electronic and thermal Enthalpies -991.950742 Eh
Sum of electronic and thermal Free Energies -992.024606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6798 5.6493 1.8005 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5865 -137.6843 -133.7231 -3.6003 -5.9545 -7.4102

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