GENERAL INFO

Title: 000219406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128907
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: -823.953186020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1154 -2.1660 -0.2715 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9353 -94.6470 -115.6222 9.7526 7.1584 5.2545

JOB |

Energies

Energy Value Units
SCF Done: -823.953197667 Eh
Zero-point correction 0.290597 Eh
Thermal correction to Energy 0.308260 Eh
Thermal correction to Enthalpy 0.309204 Eh
Thermal correction to Gibbs Free Energy 0.242343 Eh
Sum of electronic and zero-point Energies -823.662600 Eh
Sum of electronic and thermal Energies -823.644938 Eh
Sum of electronic and thermal Enthalpies -823.643994 Eh
Sum of electronic and thermal Free Energies -823.710854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 -2.1628 -0.0769 2.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4739 -95.6764 -116.9577 10.8790 5.7734 2.4272

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