GENERAL INFO

Title: 000088455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -778.978759113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 0.0166 -0.9890 0.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0838 -125.1241 -123.9856 1.3951 0.0618 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -778.978878466 Eh
Zero-point correction 0.523783 Eh
Thermal correction to Energy 0.550298 Eh
Thermal correction to Enthalpy 0.551242 Eh
Thermal correction to Gibbs Free Energy 0.462651 Eh
Sum of electronic and zero-point Energies -778.455096 Eh
Sum of electronic and thermal Energies -778.428581 Eh
Sum of electronic and thermal Enthalpies -778.427637 Eh
Sum of electronic and thermal Free Energies -778.516227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.0097 -0.9900 0.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6233 -124.5788 -124.0098 1.8179 -0.0187 0.0074

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