GENERAL INFO

Title: 000089384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -542.294830800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3903 -0.4296 -0.4983 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0073 -81.9883 -79.5899 -4.4377 -5.2209 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -542.294811797 Eh
Zero-point correction 0.339239 Eh
Thermal correction to Energy 0.354842 Eh
Thermal correction to Enthalpy 0.355786 Eh
Thermal correction to Gibbs Free Energy 0.295363 Eh
Sum of electronic and zero-point Energies -541.955573 Eh
Sum of electronic and thermal Energies -541.939970 Eh
Sum of electronic and thermal Enthalpies -541.939026 Eh
Sum of electronic and thermal Free Energies -541.999448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 0.4031 -0.5251 2.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7804 -81.9903 -79.6260 -4.1766 5.4687 0.1115

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