GENERAL INFO

Title: 000288849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O
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: -879.086141488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5135 -1.5635 1.3984 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3271 -120.6376 -128.7515 -0.3403 -0.1524 7.4192

JOB |

Energies

Energy Value Units
SCF Done: -879.086154384 Eh
Zero-point correction 0.293579 Eh
Thermal correction to Energy 0.310573 Eh
Thermal correction to Enthalpy 0.311517 Eh
Thermal correction to Gibbs Free Energy 0.250112 Eh
Sum of electronic and zero-point Energies -878.792575 Eh
Sum of electronic and thermal Energies -878.775582 Eh
Sum of electronic and thermal Enthalpies -878.774637 Eh
Sum of electronic and thermal Free Energies -878.836042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4596 1.5529 1.4285 2.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4281 -120.2116 -128.9756 0.1635 0.5594 -7.1911

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