GENERAL INFO

Title: 000069425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42023
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: -705.238382163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 -0.4114 -0.0134 1.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8503 -117.2192 -115.2021 0.7736 0.0592 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -705.238385029 Eh
Zero-point correction 0.473991 Eh
Thermal correction to Energy 0.498342 Eh
Thermal correction to Enthalpy 0.499286 Eh
Thermal correction to Gibbs Free Energy 0.416222 Eh
Sum of electronic and zero-point Energies -704.764394 Eh
Sum of electronic and thermal Energies -704.740043 Eh
Sum of electronic and thermal Enthalpies -704.739099 Eh
Sum of electronic and thermal Free Energies -704.822163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1264 0.4158 0.0040 1.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4703 -117.2333 -115.2023 -0.9713 -0.0209 0.0292

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