GENERAL INFO

Title: 000282679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.940673367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3696 -1.2692 1.3348 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5754 -116.2788 -121.9245 -22.4833 -12.2430 2.2812

JOB |

Energies

Energy Value Units
SCF Done: -898.940659318 Eh
Zero-point correction 0.280211 Eh
Thermal correction to Energy 0.298319 Eh
Thermal correction to Enthalpy 0.299263 Eh
Thermal correction to Gibbs Free Energy 0.233093 Eh
Sum of electronic and zero-point Energies -898.660448 Eh
Sum of electronic and thermal Energies -898.642341 Eh
Sum of electronic and thermal Enthalpies -898.641396 Eh
Sum of electronic and thermal Free Energies -898.707566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4558 -0.2105 1.7138 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6492 -122.7796 -123.1048 -20.0605 -2.5465 0.4769

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