GENERAL INFO

Title: 000014027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -740.421943831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.0960 0.0006 0.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
27.0251 -90.3199 -93.3767 -0.8306 2.1909 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -740.421943567 Eh
Zero-point correction 0.527628 Eh
Thermal correction to Energy 0.551507 Eh
Thermal correction to Enthalpy 0.552451 Eh
Thermal correction to Gibbs Free Energy 0.475070 Eh
Sum of electronic and zero-point Energies -739.894315 Eh
Sum of electronic and thermal Energies -739.870437 Eh
Sum of electronic and thermal Enthalpies -739.869493 Eh
Sum of electronic and thermal Free Energies -739.946874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0899 -0.0008 0.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
27.0681 -90.3257 -93.4134 0.0080 -0.6402 -0.0039

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