GENERAL INFO

Title: 000085555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 N 2 O 3
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: -987.730838477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4431 -0.9632 0.2571 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0010 -130.1475 -129.8865 -2.5057 0.9081 -7.4326

JOB |

Energies

Energy Value Units
SCF Done: -987.730837884 Eh
Zero-point correction 0.228879 Eh
Thermal correction to Energy 0.245490 Eh
Thermal correction to Enthalpy 0.246434 Eh
Thermal correction to Gibbs Free Energy 0.182863 Eh
Sum of electronic and zero-point Energies -987.501959 Eh
Sum of electronic and thermal Energies -987.485348 Eh
Sum of electronic and thermal Enthalpies -987.484404 Eh
Sum of electronic and thermal Free Energies -987.547975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4380 0.9734 0.2471 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0719 -130.0179 -130.0828 -2.3381 -0.8411 7.4155

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