GENERAL INFO

Title: 000188567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.584108525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6097 -2.9475 -0.1026 3.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7128 -104.5837 -123.3967 -2.9893 2.3114 -9.7939

JOB |

Energies

Energy Value Units
SCF Done: -805.584165967 Eh
Zero-point correction 0.344384 Eh
Thermal correction to Energy 0.362265 Eh
Thermal correction to Enthalpy 0.363209 Eh
Thermal correction to Gibbs Free Energy 0.297696 Eh
Sum of electronic and zero-point Energies -805.239782 Eh
Sum of electronic and thermal Energies -805.221901 Eh
Sum of electronic and thermal Enthalpies -805.220957 Eh
Sum of electronic and thermal Free Energies -805.286470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1799 -2.4206 -0.8228 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2000 -111.9899 -116.0859 -1.5082 5.9647 12.0813

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