GENERAL INFO

Title: 000107981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84655
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: -851.974729091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0698 1.0223 -0.9565 1.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2239 -132.2712 -118.4860 13.1383 -7.1010 5.0686

JOB |

Energies

Energy Value Units
SCF Done: -851.974732483 Eh
Zero-point correction 0.413607 Eh
Thermal correction to Energy 0.438253 Eh
Thermal correction to Enthalpy 0.439198 Eh
Thermal correction to Gibbs Free Energy 0.352971 Eh
Sum of electronic and zero-point Energies -851.561125 Eh
Sum of electronic and thermal Energies -851.536479 Eh
Sum of electronic and thermal Enthalpies -851.535535 Eh
Sum of electronic and thermal Free Energies -851.621761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -1.0269 -0.9523 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9221 -132.5381 -118.4336 12.7419 6.8411 -5.0611

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