GENERAL INFO

Title: 000224143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O
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: -917.156641841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2789 2.5084 4.3572 5.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3825 -122.7546 -130.6561 13.2571 21.7261 6.5722

JOB |

Energies

Energy Value Units
SCF Done: -917.156652578 Eh
Zero-point correction 0.298458 Eh
Thermal correction to Energy 0.316359 Eh
Thermal correction to Enthalpy 0.317303 Eh
Thermal correction to Gibbs Free Energy 0.250452 Eh
Sum of electronic and zero-point Energies -916.858194 Eh
Sum of electronic and thermal Energies -916.840293 Eh
Sum of electronic and thermal Enthalpies -916.839349 Eh
Sum of electronic and thermal Free Energies -916.906201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2700 -4.6773 1.8560 5.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2528 -119.1251 -134.2002 23.1904 -8.3206 2.5246

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