GENERAL INFO

Title: 000100746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 1
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: -899.939637001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 0.6890 -3.6367 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8017 -116.5874 -133.8445 0.0020 2.2391 -0.4879

JOB |

Energies

Energy Value Units
SCF Done: -899.939612567 Eh
Zero-point correction 0.290877 Eh
Thermal correction to Energy 0.307909 Eh
Thermal correction to Enthalpy 0.308854 Eh
Thermal correction to Gibbs Free Energy 0.243487 Eh
Sum of electronic and zero-point Energies -899.648735 Eh
Sum of electronic and thermal Energies -899.631703 Eh
Sum of electronic and thermal Enthalpies -899.630759 Eh
Sum of electronic and thermal Free Energies -899.696125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0758 -0.3781 -3.6824 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9179 -116.7409 -133.6143 0.8831 -2.4865 1.6903

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