GENERAL INFO

Title: 000276892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H38
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: -745.760840009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -0.0702 -0.0110 0.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9321 -125.4284 -124.8961 -0.0379 0.5004 0.4413

JOB |

Energies

Energy Value Units
SCF Done: -745.760711219 Eh
Zero-point correction 0.528374 Eh
Thermal correction to Energy 0.550874 Eh
Thermal correction to Enthalpy 0.551819 Eh
Thermal correction to Gibbs Free Energy 0.474412 Eh
Sum of electronic and zero-point Energies -745.232337 Eh
Sum of electronic and thermal Energies -745.209837 Eh
Sum of electronic and thermal Enthalpies -745.208893 Eh
Sum of electronic and thermal Free Energies -745.286300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0727 0.0117 0.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8910 -125.4768 -124.8811 0.1484 0.3808 -0.5372

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