GENERAL INFO

Title: 000133994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68035
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: -464.990403823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.5327 -0.0055 0.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4485 -70.5435 -73.3610 -0.0235 -1.3477 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -464.990432303 Eh
Zero-point correction 0.301433 Eh
Thermal correction to Energy 0.316630 Eh
Thermal correction to Enthalpy 0.317574 Eh
Thermal correction to Gibbs Free Energy 0.258859 Eh
Sum of electronic and zero-point Energies -464.688999 Eh
Sum of electronic and thermal Energies -464.673803 Eh
Sum of electronic and thermal Enthalpies -464.672858 Eh
Sum of electronic and thermal Free Energies -464.731573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.5331 0.0021 0.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2985 -70.5636 -73.5114 0.0037 0.9500 -0.0011

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