GENERAL INFO

Title: 000199024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.352287913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3769 -4.8370 -1.7800 10.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6865 -119.2547 -103.9595 8.5625 7.8188 -2.6199

JOB |

Energies

Energy Value Units
SCF Done: -868.352212722 Eh
Zero-point correction 0.421328 Eh
Thermal correction to Energy 0.443199 Eh
Thermal correction to Enthalpy 0.444143 Eh
Thermal correction to Gibbs Free Energy 0.369995 Eh
Sum of electronic and zero-point Energies -867.930885 Eh
Sum of electronic and thermal Energies -867.909014 Eh
Sum of electronic and thermal Enthalpies -867.908070 Eh
Sum of electronic and thermal Free Energies -867.982217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1676 -5.8274 -0.9762 10.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5184 -117.1756 -104.8926 -12.5766 0.4180 -2.5524

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