GENERAL INFO

Title: 000082528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52336
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: -854.376262160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9438 -0.5586 -0.7439 2.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9068 -122.5896 -122.4709 7.4511 4.8644 0.3662

JOB |

Energies

Energy Value Units
SCF Done: -854.376239554 Eh
Zero-point correction 0.459289 Eh
Thermal correction to Energy 0.485173 Eh
Thermal correction to Enthalpy 0.486117 Eh
Thermal correction to Gibbs Free Energy 0.398945 Eh
Sum of electronic and zero-point Energies -853.916951 Eh
Sum of electronic and thermal Energies -853.891067 Eh
Sum of electronic and thermal Enthalpies -853.890123 Eh
Sum of electronic and thermal Free Energies -853.977295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7259 -0.9605 0.8603 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2277 -126.5361 -123.1956 -10.1137 5.6659 1.4060

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