GENERAL INFO

Title: 000272838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.010440726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 -2.3148 -1.3322 2.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9535 -129.1631 -116.0142 -10.2289 7.5854 -5.6840

JOB |

Energies

Energy Value Units
SCF Done: -852.010441583 Eh
Zero-point correction 0.420098 Eh
Thermal correction to Energy 0.441233 Eh
Thermal correction to Enthalpy 0.442177 Eh
Thermal correction to Gibbs Free Energy 0.372016 Eh
Sum of electronic and zero-point Energies -851.590344 Eh
Sum of electronic and thermal Energies -851.569208 Eh
Sum of electronic and thermal Enthalpies -851.568264 Eh
Sum of electronic and thermal Free Energies -851.638426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 2.3042 -1.3301 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6698 -128.8002 -115.7785 -9.9551 -7.3696 6.0543

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