GENERAL INFO

Title: 000233419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138750
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: -859.707437629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6350 -0.6448 -0.9937 2.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5479 -114.5730 -116.5489 0.2831 -0.8430 2.3322

JOB |

Energies

Energy Value Units
SCF Done: -859.707470274 Eh
Zero-point correction 0.252198 Eh
Thermal correction to Energy 0.268782 Eh
Thermal correction to Enthalpy 0.269726 Eh
Thermal correction to Gibbs Free Energy 0.207164 Eh
Sum of electronic and zero-point Energies -859.455272 Eh
Sum of electronic and thermal Energies -859.438688 Eh
Sum of electronic and thermal Enthalpies -859.437744 Eh
Sum of electronic and thermal Free Energies -859.500306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6610 -0.5045 1.0315 2.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5858 -115.3058 -115.9139 -0.2994 -0.1675 -2.4846

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