GENERAL INFO

Title: 000103235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 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: -503.053601607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6741 0.1438 -0.4517 0.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1564 -72.4829 -73.9782 4.4825 6.4524 2.1192

JOB |

Energies

Energy Value Units
SCF Done: -503.053660044 Eh
Zero-point correction 0.311029 Eh
Thermal correction to Energy 0.325331 Eh
Thermal correction to Enthalpy 0.326275 Eh
Thermal correction to Gibbs Free Energy 0.271231 Eh
Sum of electronic and zero-point Energies -502.742631 Eh
Sum of electronic and thermal Energies -502.728329 Eh
Sum of electronic and thermal Enthalpies -502.727385 Eh
Sum of electronic and thermal Free Energies -502.782429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6758 -0.1037 -0.4604 0.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1218 -72.1276 -74.4057 5.0662 -6.0547 -1.9338

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