GENERAL INFO

Title: 000149615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -898.754491980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4619 -0.7248 0.1770 0.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3794 -104.4904 -135.1575 -8.5800 1.6484 -1.5957

JOB |

Energies

Energy Value Units
SCF Done: -898.754499064 Eh
Zero-point correction 0.269439 Eh
Thermal correction to Energy 0.285343 Eh
Thermal correction to Enthalpy 0.286287 Eh
Thermal correction to Gibbs Free Energy 0.226678 Eh
Sum of electronic and zero-point Energies -898.485060 Eh
Sum of electronic and thermal Energies -898.469156 Eh
Sum of electronic and thermal Enthalpies -898.468212 Eh
Sum of electronic and thermal Free Energies -898.527821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4713 -0.7169 -0.1846 0.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6616 -104.2059 -135.1887 8.5280 1.2726 1.5475

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