GENERAL INFO

Title: 000239257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.798956026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8436 2.7847 -0.0021 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1663 -97.1015 -102.4150 6.4084 -0.0184 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -784.798901720 Eh
Zero-point correction 0.263854 Eh
Thermal correction to Energy 0.279496 Eh
Thermal correction to Enthalpy 0.280440 Eh
Thermal correction to Gibbs Free Energy 0.218808 Eh
Sum of electronic and zero-point Energies -784.535048 Eh
Sum of electronic and thermal Energies -784.519406 Eh
Sum of electronic and thermal Enthalpies -784.518461 Eh
Sum of electronic and thermal Free Energies -784.580094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4799 -2.8701 0.0021 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3470 -98.8749 -102.4146 -5.8268 0.0176 0.0019

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