GENERAL INFO

Title: 000143735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -579.140984919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 0.0000 0.0000 0.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4122 -83.9671 -89.5812 0.0000 0.0001 -0.7880

JOB |

Energies

Energy Value Units
SCF Done: -579.140978196 Eh
Zero-point correction 0.326327 Eh
Thermal correction to Energy 0.338693 Eh
Thermal correction to Enthalpy 0.339637 Eh
Thermal correction to Gibbs Free Energy 0.288807 Eh
Sum of electronic and zero-point Energies -578.814651 Eh
Sum of electronic and thermal Energies -578.802285 Eh
Sum of electronic and thermal Enthalpies -578.801341 Eh
Sum of electronic and thermal Free Energies -578.852172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 0.0000 0.0000 0.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4121 -83.9437 -89.6048 0.0000 -0.0001 0.6978

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