GENERAL INFO

Title: 000142169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 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: -561.961131244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6167 0.0641 -0.8413 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5986 -80.8522 -90.5089 0.1684 8.4982 -0.9022

JOB |

Energies

Energy Value Units
SCF Done: -561.961082843 Eh
Zero-point correction 0.309315 Eh
Thermal correction to Energy 0.324613 Eh
Thermal correction to Enthalpy 0.325558 Eh
Thermal correction to Gibbs Free Energy 0.265245 Eh
Sum of electronic and zero-point Energies -561.651767 Eh
Sum of electronic and thermal Energies -561.636469 Eh
Sum of electronic and thermal Enthalpies -561.635525 Eh
Sum of electronic and thermal Free Energies -561.695838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -0.5044 -0.6697 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7870 -82.7408 -88.7125 -4.4789 -7.3189 -3.9662

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