GENERAL INFO

Title: 000103944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 1
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: -730.456328696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 -1.5898 0.1963 1.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0810 -101.8265 -108.0809 -10.8824 0.3040 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -730.456294959 Eh
Zero-point correction 0.335840 Eh
Thermal correction to Energy 0.354925 Eh
Thermal correction to Enthalpy 0.355869 Eh
Thermal correction to Gibbs Free Energy 0.286519 Eh
Sum of electronic and zero-point Energies -730.120454 Eh
Sum of electronic and thermal Energies -730.101370 Eh
Sum of electronic and thermal Enthalpies -730.100426 Eh
Sum of electronic and thermal Free Energies -730.169776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1609 -1.5838 -0.2520 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8687 -101.7941 -108.0691 10.7225 0.3689 0.2250

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