GENERAL INFO

Title: 000103924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 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: -1199.32381989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 -1.7422 -8.3487 8.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6463 -132.6101 -156.6115 9.0015 18.9966 -0.8777

JOB |

Energies

Energy Value Units
SCF Done: -1199.32381765 Eh
Zero-point correction 0.283097 Eh
Thermal correction to Energy 0.303835 Eh
Thermal correction to Enthalpy 0.304779 Eh
Thermal correction to Gibbs Free Energy 0.234253 Eh
Sum of electronic and zero-point Energies -1199.040721 Eh
Sum of electronic and thermal Energies -1199.019983 Eh
Sum of electronic and thermal Enthalpies -1199.019039 Eh
Sum of electronic and thermal Free Energies -1199.089565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2093 1.5899 -8.2780 8.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4430 -132.8668 -158.3688 8.5916 -17.8519 1.2583

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