GENERAL INFO

Title: 000185015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111691
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: -742.086416024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2112 -0.3375 -0.1766 0.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9936 -122.8692 -114.7611 1.0875 1.1025 -1.9587

JOB |

Energies

Energy Value Units
SCF Done: -742.086355598 Eh
Zero-point correction 0.455486 Eh
Thermal correction to Energy 0.479851 Eh
Thermal correction to Enthalpy 0.480796 Eh
Thermal correction to Gibbs Free Energy 0.397348 Eh
Sum of electronic and zero-point Energies -741.630869 Eh
Sum of electronic and thermal Energies -741.606504 Eh
Sum of electronic and thermal Enthalpies -741.605560 Eh
Sum of electronic and thermal Free Energies -741.689008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2270 0.3273 -0.1766 0.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9135 -122.9451 -114.8762 0.8388 -1.1258 2.1613

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