GENERAL INFO

Title: 000041095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.548313758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 2.5808 1.6051 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2959 -110.2230 -110.7091 -1.0600 -1.8060 -0.6197

JOB |

Energies

Energy Value Units
SCF Done: -789.548312447 Eh
Zero-point correction 0.348719 Eh
Thermal correction to Energy 0.369073 Eh
Thermal correction to Enthalpy 0.370017 Eh
Thermal correction to Gibbs Free Energy 0.293267 Eh
Sum of electronic and zero-point Energies -789.199594 Eh
Sum of electronic and thermal Energies -789.179239 Eh
Sum of electronic and thermal Enthalpies -789.178295 Eh
Sum of electronic and thermal Free Energies -789.255045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 2.8513 -1.0558 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1972 -110.7773 -110.5305 0.6868 -1.5903 0.8691

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