GENERAL INFO

Title: 000221469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO
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: -791.708785944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 3.6055 1.7395 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5417 -115.9058 -120.8170 5.0988 0.6647 1.8647

JOB |

Energies

Energy Value Units
SCF Done: -791.708812686 Eh
Zero-point correction 0.380757 Eh
Thermal correction to Energy 0.401914 Eh
Thermal correction to Enthalpy 0.402858 Eh
Thermal correction to Gibbs Free Energy 0.326883 Eh
Sum of electronic and zero-point Energies -791.328056 Eh
Sum of electronic and thermal Energies -791.306899 Eh
Sum of electronic and thermal Enthalpies -791.305954 Eh
Sum of electronic and thermal Free Energies -791.381929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0984 3.5995 1.7495 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0455 -115.9240 -120.9331 5.2165 -0.3646 1.5103

Report data Creative Commons License
This HTML file Creative Commons License