GENERAL INFO

Title: 000136117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28
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: -625.575456967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3655 -101.3907 -102.1870 0.3485 -0.4572 -0.6156

JOB |

Energies

Energy Value Units
SCF Done: -625.575451876 Eh
Zero-point correction 0.408866 Eh
Thermal correction to Energy 0.423526 Eh
Thermal correction to Enthalpy 0.424470 Eh
Thermal correction to Gibbs Free Energy 0.368858 Eh
Sum of electronic and zero-point Energies -625.166586 Eh
Sum of electronic and thermal Energies -625.151926 Eh
Sum of electronic and thermal Enthalpies -625.150982 Eh
Sum of electronic and thermal Free Energies -625.206594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3608 -101.3902 -102.1923 -0.3396 -0.4653 0.6071

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