GENERAL INFO

Title: 000149876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 5
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: -1293.85399737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7427 3.3300 -2.4287 7.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5256 -177.5404 -163.7703 7.1123 17.4275 -2.8964

JOB |

Energies

Energy Value Units
SCF Done: -1293.85398895 Eh
Zero-point correction 0.326563 Eh
Thermal correction to Energy 0.349765 Eh
Thermal correction to Enthalpy 0.350709 Eh
Thermal correction to Gibbs Free Energy 0.274584 Eh
Sum of electronic and zero-point Energies -1293.527426 Eh
Sum of electronic and thermal Energies -1293.504224 Eh
Sum of electronic and thermal Enthalpies -1293.503280 Eh
Sum of electronic and thermal Free Energies -1293.579405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6412 -3.3679 2.6459 7.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7970 -177.4415 -163.4301 -9.7200 -16.7837 -1.2154

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