GENERAL INFO

Title: 000196086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118324
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: -805.582930214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -0.7018 1.2832 1.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3789 -102.2723 -111.9186 -4.7514 0.9557 -2.8265

JOB |

Energies

Energy Value Units
SCF Done: -805.582888191 Eh
Zero-point correction 0.339959 Eh
Thermal correction to Energy 0.359748 Eh
Thermal correction to Enthalpy 0.360692 Eh
Thermal correction to Gibbs Free Energy 0.288859 Eh
Sum of electronic and zero-point Energies -805.242930 Eh
Sum of electronic and thermal Energies -805.223141 Eh
Sum of electronic and thermal Enthalpies -805.222196 Eh
Sum of electronic and thermal Free Energies -805.294029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3025 0.8804 1.1646 1.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3983 -101.4903 -112.5155 -5.2079 -0.0677 1.2803

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