GENERAL INFO

Title: 000258289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.812790783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1643 -0.7295 0.4423 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8463 -98.1972 -115.5376 12.0838 -1.4549 1.4991

JOB |

Energies

Energy Value Units
SCF Done: -823.812804484 Eh
Zero-point correction 0.280031 Eh
Thermal correction to Energy 0.295432 Eh
Thermal correction to Enthalpy 0.296376 Eh
Thermal correction to Gibbs Free Energy 0.237150 Eh
Sum of electronic and zero-point Energies -823.532773 Eh
Sum of electronic and thermal Energies -823.517373 Eh
Sum of electronic and thermal Enthalpies -823.516429 Eh
Sum of electronic and thermal Free Energies -823.575655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2411 -0.1018 0.2642 4.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9620 -102.7593 -115.9932 13.1364 2.4836 -0.6714

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