GENERAL INFO

Title: 000231190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.030270272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6471 -0.6985 -1.7685 2.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0792 -101.0073 -98.7850 -2.8110 4.9545 3.6826

JOB |

Energies

Energy Value Units
SCF Done: -750.030298966 Eh
Zero-point correction 0.309277 Eh
Thermal correction to Energy 0.326437 Eh
Thermal correction to Enthalpy 0.327382 Eh
Thermal correction to Gibbs Free Energy 0.262849 Eh
Sum of electronic and zero-point Energies -749.721022 Eh
Sum of electronic and thermal Energies -749.703862 Eh
Sum of electronic and thermal Enthalpies -749.702917 Eh
Sum of electronic and thermal Free Energies -749.767450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7368 -1.0265 -1.5011 2.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2877 -100.3850 -98.0666 -0.6916 3.0142 2.7320

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