GENERAL INFO

Title: 000262451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168432
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: -917.067009982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8054 -0.6811 3.6001 4.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3523 -127.5133 -142.8482 -12.3668 4.9178 2.0818

JOB |

Energies

Energy Value Units
SCF Done: -917.067010819 Eh
Zero-point correction 0.295912 Eh
Thermal correction to Energy 0.315206 Eh
Thermal correction to Enthalpy 0.316150 Eh
Thermal correction to Gibbs Free Energy 0.249250 Eh
Sum of electronic and zero-point Energies -916.771098 Eh
Sum of electronic and thermal Energies -916.751805 Eh
Sum of electronic and thermal Enthalpies -916.750861 Eh
Sum of electronic and thermal Free Energies -916.817761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7863 -0.6808 -3.6151 4.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5037 -127.4596 -143.5029 12.2521 5.1558 -2.0388

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