GENERAL INFO

Title: 000255765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO
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: -861.876714422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6561 1.2294 0.0086 1.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3931 -123.8629 -126.3915 2.5551 0.0136 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -861.876728986 Eh
Zero-point correction 0.283532 Eh
Thermal correction to Energy 0.300057 Eh
Thermal correction to Enthalpy 0.301001 Eh
Thermal correction to Gibbs Free Energy 0.238728 Eh
Sum of electronic and zero-point Energies -861.593197 Eh
Sum of electronic and thermal Energies -861.576672 Eh
Sum of electronic and thermal Enthalpies -861.575728 Eh
Sum of electronic and thermal Free Energies -861.638001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 1.2079 0.0086 1.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4810 -123.5418 -126.3912 3.3991 0.0142 -0.0286

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