GENERAL INFO

Title: 000288897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.318718545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3781 4.2269 -2.1078 5.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2898 -122.4580 -117.2177 5.2569 -5.3678 4.8491

JOB |

Energies

Energy Value Units
SCF Done: -789.318768465 Eh
Zero-point correction 0.340057 Eh
Thermal correction to Energy 0.356226 Eh
Thermal correction to Enthalpy 0.357170 Eh
Thermal correction to Gibbs Free Energy 0.297826 Eh
Sum of electronic and zero-point Energies -788.978711 Eh
Sum of electronic and thermal Energies -788.962543 Eh
Sum of electronic and thermal Enthalpies -788.961599 Eh
Sum of electronic and thermal Free Energies -789.020942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3400 4.6461 0.9908 5.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6513 -124.3841 -114.9450 -6.4193 -3.6180 -2.4292

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