GENERAL INFO

Title: 000026635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -464.985389160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2189 -1.1593 -0.6833 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8995 -71.8286 -68.8929 -6.2433 -1.9460 1.4075

JOB |

Energies

Energy Value Units
SCF Done: -464.985387762 Eh
Zero-point correction 0.302025 Eh
Thermal correction to Energy 0.317333 Eh
Thermal correction to Enthalpy 0.318277 Eh
Thermal correction to Gibbs Free Energy 0.259909 Eh
Sum of electronic and zero-point Energies -464.683363 Eh
Sum of electronic and thermal Energies -464.668054 Eh
Sum of electronic and thermal Enthalpies -464.667110 Eh
Sum of electronic and thermal Free Energies -464.725479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0077 0.6512 -1.3631 1.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6125 -71.8041 -67.2132 -4.0662 4.0967 -0.0287

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