GENERAL INFO

Title: 000065408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38532
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: -852.001150836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4339 -0.4690 -3.0246 3.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2057 -123.3418 -116.6558 -4.0685 -18.4348 1.6903

JOB |

Energies

Energy Value Units
SCF Done: -852.001067860 Eh
Zero-point correction 0.419316 Eh
Thermal correction to Energy 0.441165 Eh
Thermal correction to Enthalpy 0.442109 Eh
Thermal correction to Gibbs Free Energy 0.366605 Eh
Sum of electronic and zero-point Energies -851.581752 Eh
Sum of electronic and thermal Energies -851.559903 Eh
Sum of electronic and thermal Enthalpies -851.558959 Eh
Sum of electronic and thermal Free Energies -851.634463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 -0.2271 -3.0608 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1304 -123.4717 -116.8248 -2.6702 -18.9134 1.3400

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