GENERAL INFO

Title: 000031238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32
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: -742.175047753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -0.0520 -0.0447 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0585 -119.5726 -118.0886 2.2582 1.7415 -4.5471

JOB |

Energies

Energy Value Units
SCF Done: -742.174930554 Eh
Zero-point correction 0.460596 Eh
Thermal correction to Energy 0.482551 Eh
Thermal correction to Enthalpy 0.483496 Eh
Thermal correction to Gibbs Free Energy 0.405664 Eh
Sum of electronic and zero-point Energies -741.714334 Eh
Sum of electronic and thermal Energies -741.692379 Eh
Sum of electronic and thermal Enthalpies -741.691435 Eh
Sum of electronic and thermal Free Energies -741.769266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 0.0656 -0.0229 0.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5097 -122.5098 -115.1445 -2.6327 0.9884 2.7606

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