GENERAL INFO

Title: 000260001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O
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: -915.925553097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 -1.8099 2.9560 3.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6847 -131.4347 -122.9096 -1.0030 2.2788 -5.8186

JOB |

Energies

Energy Value Units
SCF Done: -915.925571431 Eh
Zero-point correction 0.276363 Eh
Thermal correction to Energy 0.292949 Eh
Thermal correction to Enthalpy 0.293893 Eh
Thermal correction to Gibbs Free Energy 0.230596 Eh
Sum of electronic and zero-point Energies -915.649209 Eh
Sum of electronic and thermal Energies -915.632623 Eh
Sum of electronic and thermal Enthalpies -915.631679 Eh
Sum of electronic and thermal Free Energies -915.694975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3487 3.3732 0.0319 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6961 -119.7430 -134.2965 -0.3125 -0.0484 -0.0768

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