GENERAL INFO

Title: 000290698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182437
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: -789.332175197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0157 -5.9959 1.7233 6.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1352 -110.2712 -117.0247 -8.4254 -0.1986 -3.6249

JOB |

Energies

Energy Value Units
SCF Done: -789.332179852 Eh
Zero-point correction 0.336905 Eh
Thermal correction to Energy 0.356006 Eh
Thermal correction to Enthalpy 0.356950 Eh
Thermal correction to Gibbs Free Energy 0.287543 Eh
Sum of electronic and zero-point Energies -788.995275 Eh
Sum of electronic and thermal Energies -788.976174 Eh
Sum of electronic and thermal Enthalpies -788.975230 Eh
Sum of electronic and thermal Free Energies -789.044637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 6.2435 -0.0909 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5998 -109.0659 -118.5689 -9.7496 2.2672 1.3017

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