GENERAL INFO

Title: 000264169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9NO6
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: -1119.71298838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4242 0.9964 0.0798 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8631 -151.8609 -135.2083 -13.6691 -7.7571 -8.0559

JOB |

Energies

Energy Value Units
SCF Done: -1119.71299472 Eh
Zero-point correction 0.218341 Eh
Thermal correction to Energy 0.236361 Eh
Thermal correction to Enthalpy 0.237305 Eh
Thermal correction to Gibbs Free Energy 0.170273 Eh
Sum of electronic and zero-point Energies -1119.494654 Eh
Sum of electronic and thermal Energies -1119.476633 Eh
Sum of electronic and thermal Enthalpies -1119.475689 Eh
Sum of electronic and thermal Free Energies -1119.542722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3438 -1.0595 -0.3150 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6710 -152.5612 -132.1475 -20.2087 1.7633 0.1997

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