GENERAL INFO

Title: 000064411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -523.902109408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 -1.0640 -0.3266 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7249 -81.1815 -79.5588 -6.5740 -1.7803 -0.4400

JOB |

Energies

Energy Value Units
SCF Done: -523.901830499 Eh
Zero-point correction 0.310733 Eh
Thermal correction to Energy 0.322377 Eh
Thermal correction to Enthalpy 0.323322 Eh
Thermal correction to Gibbs Free Energy 0.273351 Eh
Sum of electronic and zero-point Energies -523.591098 Eh
Sum of electronic and thermal Energies -523.579453 Eh
Sum of electronic and thermal Enthalpies -523.578509 Eh
Sum of electronic and thermal Free Energies -523.628479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9222 -1.1294 0.0166 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3730 -81.5552 -79.4543 6.8924 0.1917 -0.1427

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