GENERAL INFO

Title: 000092469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -541.101653691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4291 -0.3029 -0.2232 0.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0302 -77.7089 -84.7701 0.3493 -1.3690 4.2677

JOB |

Energies

Energy Value Units
SCF Done: -541.101551798 Eh
Zero-point correction 0.318364 Eh
Thermal correction to Energy 0.332132 Eh
Thermal correction to Enthalpy 0.333076 Eh
Thermal correction to Gibbs Free Energy 0.278624 Eh
Sum of electronic and zero-point Energies -540.783188 Eh
Sum of electronic and thermal Energies -540.769420 Eh
Sum of electronic and thermal Enthalpies -540.768476 Eh
Sum of electronic and thermal Free Energies -540.822928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 0.3117 0.2282 0.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9751 -77.6420 -84.8813 -0.2360 1.3656 4.1940

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