GENERAL INFO

Title: 000276588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174604
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: -789.310319275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 0.3742 -0.1646 1.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2038 -114.2497 -114.5732 5.1055 -0.1753 0.9514

JOB |

Energies

Energy Value Units
SCF Done: -789.310317612 Eh
Zero-point correction 0.341886 Eh
Thermal correction to Energy 0.357888 Eh
Thermal correction to Enthalpy 0.358832 Eh
Thermal correction to Gibbs Free Energy 0.299715 Eh
Sum of electronic and zero-point Energies -788.968431 Eh
Sum of electronic and thermal Energies -788.952429 Eh
Sum of electronic and thermal Enthalpies -788.951485 Eh
Sum of electronic and thermal Free Energies -789.010602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8473 -0.3668 -0.1661 1.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3429 -114.2785 -114.5858 5.0162 0.1868 -0.9540

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