GENERAL INFO

Title: 000222746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132417
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: -789.284742483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 0.7797 -0.1107 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1632 -110.3755 -112.1251 1.1349 1.0002 1.1791

JOB |

Energies

Energy Value Units
SCF Done: -789.284739060 Eh
Zero-point correction 0.336922 Eh
Thermal correction to Energy 0.355622 Eh
Thermal correction to Enthalpy 0.356567 Eh
Thermal correction to Gibbs Free Energy 0.286608 Eh
Sum of electronic and zero-point Energies -788.947817 Eh
Sum of electronic and thermal Energies -788.929117 Eh
Sum of electronic and thermal Enthalpies -788.928173 Eh
Sum of electronic and thermal Free Energies -788.998131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4231 -0.5497 0.6362 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9172 -112.5503 -109.9362 -0.8458 -1.5516 -0.1993

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