GENERAL INFO

Title: 000129287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 2
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: -992.324528927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4688 0.0449 -1.4830 2.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1454 -125.4044 -120.2836 6.6932 3.8463 -4.5221

JOB |

Energies

Energy Value Units
SCF Done: -992.324478405 Eh
Zero-point correction 0.305818 Eh
Thermal correction to Energy 0.324719 Eh
Thermal correction to Enthalpy 0.325663 Eh
Thermal correction to Gibbs Free Energy 0.255774 Eh
Sum of electronic and zero-point Energies -992.018661 Eh
Sum of electronic and thermal Energies -991.999760 Eh
Sum of electronic and thermal Enthalpies -991.998816 Eh
Sum of electronic and thermal Free Energies -992.068705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1952 -1.1651 -1.2549 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4538 -124.1144 -125.4266 6.3729 -4.9661 6.4016

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