GENERAL INFO

Title: 000107568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.363434942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 1.2906 0.3261 1.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4329 -125.8185 -123.3955 -4.4012 -4.9945 -4.5414

JOB |

Energies

Energy Value Units
SCF Done: -854.363374438 Eh
Zero-point correction 0.459463 Eh
Thermal correction to Energy 0.485025 Eh
Thermal correction to Enthalpy 0.485969 Eh
Thermal correction to Gibbs Free Energy 0.399004 Eh
Sum of electronic and zero-point Energies -853.903912 Eh
Sum of electronic and thermal Energies -853.878350 Eh
Sum of electronic and thermal Enthalpies -853.877406 Eh
Sum of electronic and thermal Free Energies -853.964370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 -1.2034 -0.5273 1.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5619 -122.7327 -125.2231 3.4571 6.3752 -3.5981

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