GENERAL INFO

Title: 000296070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186516
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: -789.294873208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -0.8810 0.6952 1.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0984 -104.2940 -112.5885 5.0799 10.5929 5.4431

JOB |

Energies

Energy Value Units
SCF Done: -789.294825163 Eh
Zero-point correction 0.337232 Eh
Thermal correction to Energy 0.355927 Eh
Thermal correction to Enthalpy 0.356871 Eh
Thermal correction to Gibbs Free Energy 0.287975 Eh
Sum of electronic and zero-point Energies -788.957594 Eh
Sum of electronic and thermal Energies -788.938898 Eh
Sum of electronic and thermal Enthalpies -788.937954 Eh
Sum of electronic and thermal Free Energies -789.006850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5825 0.9866 -0.6276 1.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1119 -106.0742 -114.0084 -5.0780 -10.5748 3.7307

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