GENERAL INFO

Title: 000170771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3
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: -711.705686827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8659 1.9346 -1.1511 2.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2755 -106.2897 -109.5353 -0.6899 -6.2195 -3.3040

JOB |

Energies

Energy Value Units
SCF Done: -711.705674288 Eh
Zero-point correction 0.369387 Eh
Thermal correction to Energy 0.388907 Eh
Thermal correction to Enthalpy 0.389851 Eh
Thermal correction to Gibbs Free Energy 0.319057 Eh
Sum of electronic and zero-point Energies -711.336287 Eh
Sum of electronic and thermal Energies -711.316768 Eh
Sum of electronic and thermal Enthalpies -711.315823 Eh
Sum of electronic and thermal Free Energies -711.386617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8796 -1.9565 1.1031 2.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8125 -106.4790 -110.3195 -0.1208 5.6393 -3.1933

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