GENERAL INFO

Title: 000151922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99114
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: -852.034112202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5610 0.5710 0.8441 1.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6366 -127.2686 -117.3787 -7.3055 -3.9539 -2.1164

JOB |

Energies

Energy Value Units
SCF Done: -852.034039704 Eh
Zero-point correction 0.420023 Eh
Thermal correction to Energy 0.442099 Eh
Thermal correction to Enthalpy 0.443043 Eh
Thermal correction to Gibbs Free Energy 0.363821 Eh
Sum of electronic and zero-point Energies -851.614016 Eh
Sum of electronic and thermal Energies -851.591941 Eh
Sum of electronic and thermal Enthalpies -851.590997 Eh
Sum of electronic and thermal Free Energies -851.670219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4782 -0.6716 0.8209 1.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4765 -129.5633 -117.0630 -5.6917 3.3841 2.3805

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