GENERAL INFO

Title: 000117391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 O 7
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: -1348.32508120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8367 -1.7135 -1.4219 2.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9533 -133.6683 -190.2591 7.7854 -22.0427 -3.6848

JOB |

Energies

Energy Value Units
SCF Done: -1348.32507967 Eh
Zero-point correction 0.267467 Eh
Thermal correction to Energy 0.289443 Eh
Thermal correction to Enthalpy 0.290388 Eh
Thermal correction to Gibbs Free Energy 0.215780 Eh
Sum of electronic and zero-point Energies -1348.057613 Eh
Sum of electronic and thermal Energies -1348.035636 Eh
Sum of electronic and thermal Enthalpies -1348.034692 Eh
Sum of electronic and thermal Free Energies -1348.109300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 1.7028 -1.4389 2.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8816 -133.6670 -190.3916 8.1715 21.8949 2.9256

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