GENERAL INFO

Title: 000268176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164616
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: -917.117937698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 6.9426 4.7429 8.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7388 -141.3578 -127.9807 -5.0356 -3.5846 -10.7355

JOB |

Energies

Energy Value Units
SCF Done: -917.117942911 Eh
Zero-point correction 0.298195 Eh
Thermal correction to Energy 0.316940 Eh
Thermal correction to Enthalpy 0.317884 Eh
Thermal correction to Gibbs Free Energy 0.250387 Eh
Sum of electronic and zero-point Energies -916.819748 Eh
Sum of electronic and thermal Energies -916.801003 Eh
Sum of electronic and thermal Enthalpies -916.800058 Eh
Sum of electronic and thermal Free Energies -916.867556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7173 -6.8404 4.7985 8.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3969 -140.4853 -128.8963 -6.1323 4.7894 11.1765

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