GENERAL INFO

Title: 000266875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O
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: -992.079252301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5036 2.9999 0.8173 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6357 -131.3288 -130.1999 11.5000 1.0968 10.1240

JOB |

Energies

Energy Value Units
SCF Done: -992.079268410 Eh
Zero-point correction 0.291446 Eh
Thermal correction to Energy 0.308856 Eh
Thermal correction to Enthalpy 0.309800 Eh
Thermal correction to Gibbs Free Energy 0.245588 Eh
Sum of electronic and zero-point Energies -991.787822 Eh
Sum of electronic and thermal Energies -991.770412 Eh
Sum of electronic and thermal Enthalpies -991.769468 Eh
Sum of electronic and thermal Free Energies -991.833680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5165 2.9714 -0.8647 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4968 -121.7537 -139.5832 10.1150 -5.1867 5.0585

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