GENERAL INFO

Title: 000117233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 2
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: -855.519216156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 1.7214 0.0116 1.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5485 -118.6306 -129.0987 -0.0146 -7.9505 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -855.519181170 Eh
Zero-point correction 0.480714 Eh
Thermal correction to Energy 0.506944 Eh
Thermal correction to Enthalpy 0.507888 Eh
Thermal correction to Gibbs Free Energy 0.421689 Eh
Sum of electronic and zero-point Energies -855.038467 Eh
Sum of electronic and thermal Energies -855.012237 Eh
Sum of electronic and thermal Enthalpies -855.011293 Eh
Sum of electronic and thermal Free Energies -855.097492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -1.7216 -0.0038 1.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1176 -118.7139 -128.5288 0.0037 7.9145 0.0001

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