GENERAL INFO

Title: 000241521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.12251527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3188 -3.3689 0.0026 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6797 -147.7823 -126.5694 0.6970 -0.0048 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1029.12253602 Eh
Zero-point correction 0.285928 Eh
Thermal correction to Energy 0.302970 Eh
Thermal correction to Enthalpy 0.303914 Eh
Thermal correction to Gibbs Free Energy 0.238780 Eh
Sum of electronic and zero-point Energies -1028.836608 Eh
Sum of electronic and thermal Energies -1028.819566 Eh
Sum of electronic and thermal Enthalpies -1028.818622 Eh
Sum of electronic and thermal Free Energies -1028.883756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2336 3.4009 0.0010 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7382 -147.8519 -126.5695 -0.1807 0.0044 0.0018

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