GENERAL INFO

Title: 000080851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 O 4
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: -1162.27995406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0501 4.6854 -0.2649 4.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6700 -140.1356 -154.2228 -7.3459 0.5661 -0.7927

JOB |

Energies

Energy Value Units
SCF Done: -1162.27991714 Eh
Zero-point correction 0.286100 Eh
Thermal correction to Energy 0.305703 Eh
Thermal correction to Enthalpy 0.306647 Eh
Thermal correction to Gibbs Free Energy 0.236866 Eh
Sum of electronic and zero-point Energies -1161.993817 Eh
Sum of electronic and thermal Energies -1161.974214 Eh
Sum of electronic and thermal Enthalpies -1161.973270 Eh
Sum of electronic and thermal Free Energies -1162.043051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 -4.6910 0.0151 4.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9413 -139.5552 -154.2663 -7.5295 -0.0001 -0.1690

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