GENERAL INFO

Title: 000008217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36
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: -706.480616169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 -0.4818 0.0099 0.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4518 -118.1047 -117.6336 -3.9422 0.0677 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -706.480618179 Eh
Zero-point correction 0.497577 Eh
Thermal correction to Energy 0.522033 Eh
Thermal correction to Enthalpy 0.522977 Eh
Thermal correction to Gibbs Free Energy 0.439815 Eh
Sum of electronic and zero-point Energies -705.983041 Eh
Sum of electronic and thermal Energies -705.958585 Eh
Sum of electronic and thermal Enthalpies -705.957641 Eh
Sum of electronic and thermal Free Energies -706.040803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3515 -0.4822 0.0012 0.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5410 -118.1107 -117.6337 -4.0172 -0.0058 -0.0103

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