GENERAL INFO

Title: 000066022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 N 1
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: -762.964329977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -0.0176 0.7336 0.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8744 -124.8345 -126.0580 -0.0961 0.0219 0.0828

JOB |

Energies

Energy Value Units
SCF Done: -762.964055809 Eh
Zero-point correction 0.535114 Eh
Thermal correction to Energy 0.561140 Eh
Thermal correction to Enthalpy 0.562084 Eh
Thermal correction to Gibbs Free Energy 0.472242 Eh
Sum of electronic and zero-point Energies -762.428942 Eh
Sum of electronic and thermal Energies -762.402916 Eh
Sum of electronic and thermal Enthalpies -762.401972 Eh
Sum of electronic and thermal Free Energies -762.491814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 -0.0130 -0.7332 0.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9219 -124.7932 -126.0519 0.0743 0.0473 -0.0696

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