GENERAL INFO

Title: 000272516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2
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: -859.662213510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7359 -6.6497 -3.1427 8.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3235 -124.9216 -108.8666 -20.7424 -2.8332 -1.7941

JOB |

Energies

Energy Value Units
SCF Done: -859.662253748 Eh
Zero-point correction 0.253120 Eh
Thermal correction to Energy 0.269314 Eh
Thermal correction to Enthalpy 0.270258 Eh
Thermal correction to Gibbs Free Energy 0.208715 Eh
Sum of electronic and zero-point Energies -859.409134 Eh
Sum of electronic and thermal Energies -859.392940 Eh
Sum of electronic and thermal Enthalpies -859.391996 Eh
Sum of electronic and thermal Free Energies -859.453539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5866 -7.9788 0.0469 8.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6383 -129.1777 -110.5504 18.2322 4.9691 -6.1969

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