GENERAL INFO

Title: 000047025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 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: -805.959230020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0012 -0.7736 -0.9570 11.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5644 -92.9786 -103.8639 3.9614 -9.8721 6.1581

JOB |

Energies

Energy Value Units
SCF Done: -805.959172002 Eh
Zero-point correction 0.352826 Eh
Thermal correction to Energy 0.373241 Eh
Thermal correction to Enthalpy 0.374185 Eh
Thermal correction to Gibbs Free Energy 0.302863 Eh
Sum of electronic and zero-point Energies -805.606346 Eh
Sum of electronic and thermal Energies -805.585931 Eh
Sum of electronic and thermal Enthalpies -805.584987 Eh
Sum of electronic and thermal Free Energies -805.656309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9590 -0.3738 -1.1594 11.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7043 -92.4225 -104.4813 -1.8585 -8.6929 6.3351

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