GENERAL INFO

Title: 000254827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.228466183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5719 -2.5379 0.9657 3.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3048 -111.2693 -103.9520 -8.5462 0.9701 -2.1819

JOB |

Energies

Energy Value Units
SCF Done: -863.228450121 Eh
Zero-point correction 0.321146 Eh
Thermal correction to Energy 0.338523 Eh
Thermal correction to Enthalpy 0.339467 Eh
Thermal correction to Gibbs Free Energy 0.275039 Eh
Sum of electronic and zero-point Energies -862.907304 Eh
Sum of electronic and thermal Energies -862.889927 Eh
Sum of electronic and thermal Enthalpies -862.888983 Eh
Sum of electronic and thermal Free Energies -862.953412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8444 -0.8552 1.0119 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5709 -110.3563 -104.0429 7.4872 -0.1713 -2.4635

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