GENERAL INFO

Title: 000239030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.029705105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5556 2.6495 0.8566 2.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5054 -119.2209 -113.8007 2.0282 -5.6580 -1.9208

JOB |

Energies

Energy Value Units
SCF Done: -824.029713171 Eh
Zero-point correction 0.292335 Eh
Thermal correction to Energy 0.309913 Eh
Thermal correction to Enthalpy 0.310857 Eh
Thermal correction to Gibbs Free Energy 0.243231 Eh
Sum of electronic and zero-point Energies -823.737378 Eh
Sum of electronic and thermal Energies -823.719800 Eh
Sum of electronic and thermal Enthalpies -823.718856 Eh
Sum of electronic and thermal Free Energies -823.786482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5660 -2.6153 -0.9500 2.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4885 -118.9023 -114.0842 -1.7910 5.4489 -2.1018

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