GENERAL INFO

Title: 000143243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34
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: -705.307721534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0794 -0.1016 0.0374 0.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5606 -116.9417 -116.3297 0.5796 0.1168 -0.2949

JOB |

Energies

Energy Value Units
SCF Done: -705.307499912 Eh
Zero-point correction 0.481900 Eh
Thermal correction to Energy 0.502317 Eh
Thermal correction to Enthalpy 0.503262 Eh
Thermal correction to Gibbs Free Energy 0.430854 Eh
Sum of electronic and zero-point Energies -704.825600 Eh
Sum of electronic and thermal Energies -704.805182 Eh
Sum of electronic and thermal Enthalpies -704.804238 Eh
Sum of electronic and thermal Free Energies -704.876646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1272 -0.0034 0.0435 0.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7827 -116.7462 -116.2975 -0.3896 0.2537 -0.1024

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