GENERAL INFO

Title: 000153839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 1 O 2
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: -934.666081502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9726 -6.3483 -0.0230 6.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7060 -117.3994 -132.8866 4.3710 0.0016 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -934.666089806 Eh
Zero-point correction 0.246198 Eh
Thermal correction to Energy 0.261412 Eh
Thermal correction to Enthalpy 0.262356 Eh
Thermal correction to Gibbs Free Energy 0.204114 Eh
Sum of electronic and zero-point Energies -934.419892 Eh
Sum of electronic and thermal Energies -934.404678 Eh
Sum of electronic and thermal Enthalpies -934.403734 Eh
Sum of electronic and thermal Free Energies -934.461976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9959 6.3411 0.0016 6.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7297 -117.3627 -132.8867 -4.2246 -0.0052 -0.0106

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