GENERAL INFO

Title: 000288803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.748455360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0578 2.8233 -6.8467 7.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4987 -127.0610 -125.4834 12.0430 -6.9068 3.9489

JOB |

Energies

Energy Value Units
SCF Done: -934.748497256 Eh
Zero-point correction 0.257212 Eh
Thermal correction to Energy 0.274091 Eh
Thermal correction to Enthalpy 0.275036 Eh
Thermal correction to Gibbs Free Energy 0.210908 Eh
Sum of electronic and zero-point Energies -934.491285 Eh
Sum of electronic and thermal Energies -934.474406 Eh
Sum of electronic and thermal Enthalpies -934.473462 Eh
Sum of electronic and thermal Free Energies -934.537589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7520 7.3507 0.4979 7.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9499 -125.1375 -123.4545 -13.2758 8.3367 1.9972

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