GENERAL INFO

Title: 000106936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -852.025926782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9760 -1.5790 0.8423 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4207 -123.7201 -122.0977 2.5286 -0.3207 1.6366

JOB |

Energies

Energy Value Units
SCF Done: -852.025990655 Eh
Zero-point correction 0.418741 Eh
Thermal correction to Energy 0.440525 Eh
Thermal correction to Enthalpy 0.441469 Eh
Thermal correction to Gibbs Free Energy 0.364630 Eh
Sum of electronic and zero-point Energies -851.607250 Eh
Sum of electronic and thermal Energies -851.585465 Eh
Sum of electronic and thermal Enthalpies -851.584521 Eh
Sum of electronic and thermal Free Energies -851.661360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 1.5718 1.0528 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1997 -123.6473 -122.5564 1.5303 0.6600 -1.8096

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