GENERAL INFO

Title: 000290702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO
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: -790.548634461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9012 -5.4207 2.4209 6.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8094 -106.6719 -119.9189 5.4550 -6.6791 0.2823

JOB |

Energies

Energy Value Units
SCF Done: -790.548638617 Eh
Zero-point correction 0.359966 Eh
Thermal correction to Energy 0.379778 Eh
Thermal correction to Enthalpy 0.380722 Eh
Thermal correction to Gibbs Free Energy 0.308910 Eh
Sum of electronic and zero-point Energies -790.188673 Eh
Sum of electronic and thermal Energies -790.168861 Eh
Sum of electronic and thermal Enthalpies -790.167917 Eh
Sum of electronic and thermal Free Energies -790.239729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9041 5.5956 -1.9806 6.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7239 -107.0960 -119.6772 -7.5920 6.9168 1.3414

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