GENERAL INFO

Title: 000093872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64849
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: -542.285943032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 -1.6693 -0.1449 1.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8128 -81.5320 -85.7564 1.3423 1.1457 0.1490

JOB |

Energies

Energy Value Units
SCF Done: -542.285933773 Eh
Zero-point correction 0.331918 Eh
Thermal correction to Energy 0.349606 Eh
Thermal correction to Enthalpy 0.350550 Eh
Thermal correction to Gibbs Free Energy 0.286245 Eh
Sum of electronic and zero-point Energies -541.954016 Eh
Sum of electronic and thermal Energies -541.936328 Eh
Sum of electronic and thermal Enthalpies -541.935384 Eh
Sum of electronic and thermal Free Energies -541.999688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 1.6732 0.1724 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8621 -81.3943 -85.7308 -1.3974 -1.2144 0.2788

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