GENERAL INFO

Title: 000276891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO5
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: -1045.89708528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5950 -2.9742 -0.5946 4.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9969 -131.1216 -126.6121 -3.3572 -5.1657 0.8498

JOB |

Energies

Energy Value Units
SCF Done: -1045.89711294 Eh
Zero-point correction 0.237636 Eh
Thermal correction to Energy 0.256190 Eh
Thermal correction to Enthalpy 0.257134 Eh
Thermal correction to Gibbs Free Energy 0.189104 Eh
Sum of electronic and zero-point Energies -1045.659477 Eh
Sum of electronic and thermal Energies -1045.640923 Eh
Sum of electronic and thermal Enthalpies -1045.639979 Eh
Sum of electronic and thermal Free Energies -1045.708008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6851 2.7191 1.0714 4.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9645 -130.6038 -126.7329 3.1228 5.4170 0.1815

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