GENERAL INFO

Title: 000081603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: -543.490012756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3333 1.0850 1.9281 2.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3213 -86.5313 -84.1096 5.6187 10.3040 -4.0086

JOB |

Energies

Energy Value Units
SCF Done: -543.489964910 Eh
Zero-point correction 0.358411 Eh
Thermal correction to Energy 0.376651 Eh
Thermal correction to Enthalpy 0.377595 Eh
Thermal correction to Gibbs Free Energy 0.309585 Eh
Sum of electronic and zero-point Energies -543.131554 Eh
Sum of electronic and thermal Energies -543.113314 Eh
Sum of electronic and thermal Enthalpies -543.112370 Eh
Sum of electronic and thermal Free Energies -543.180380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3465 0.9705 1.9858 2.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1818 -86.1097 -84.7757 4.9636 10.5573 -4.2200

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