GENERAL INFO

Title: 000298987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.250907909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1697 -0.4048 -1.4437 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0948 -99.3037 -114.5909 -7.5940 1.3974 -1.6742

JOB |

Energies

Energy Value Units
SCF Done: -825.250865120 Eh
Zero-point correction 0.314916 Eh
Thermal correction to Energy 0.333287 Eh
Thermal correction to Enthalpy 0.334231 Eh
Thermal correction to Gibbs Free Energy 0.265894 Eh
Sum of electronic and zero-point Energies -824.935950 Eh
Sum of electronic and thermal Energies -824.917578 Eh
Sum of electronic and thermal Enthalpies -824.916634 Eh
Sum of electronic and thermal Free Energies -824.984971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 0.7421 -1.2654 1.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0330 -102.0299 -114.6436 -8.7040 -2.5647 2.4936

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