GENERAL INFO

Title: 000284171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32
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: -627.984852521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 0.0019 -0.0050 0.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9969 -103.7458 -104.7638 -1.5545 1.2640 2.2501

JOB |

Energies

Energy Value Units
SCF Done: -627.984763811 Eh
Zero-point correction 0.440534 Eh
Thermal correction to Energy 0.461853 Eh
Thermal correction to Enthalpy 0.462797 Eh
Thermal correction to Gibbs Free Energy 0.386748 Eh
Sum of electronic and zero-point Energies -627.544230 Eh
Sum of electronic and thermal Energies -627.522911 Eh
Sum of electronic and thermal Enthalpies -627.521966 Eh
Sum of electronic and thermal Free Energies -627.598016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 0.0052 -0.0018 0.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9491 -106.5436 -102.0178 -1.9055 -0.7045 -0.4162

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