GENERAL INFO

Title: 000123615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1255.80058435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9794 3.1272 3.2013 4.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3951 -165.5737 -159.4211 38.0882 -11.8162 -3.6704

JOB |

Energies

Energy Value Units
SCF Done: -1255.80060561 Eh
Zero-point correction 0.322426 Eh
Thermal correction to Energy 0.344675 Eh
Thermal correction to Enthalpy 0.345619 Eh
Thermal correction to Gibbs Free Energy 0.271665 Eh
Sum of electronic and zero-point Energies -1255.478180 Eh
Sum of electronic and thermal Energies -1255.455931 Eh
Sum of electronic and thermal Enthalpies -1255.454987 Eh
Sum of electronic and thermal Free Energies -1255.528941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9325 3.3435 3.0054 4.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6860 -167.3601 -159.2291 38.6183 -14.2336 -2.3881

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