GENERAL INFO

Title: 000093761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -850.841186275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2488 0.6898 1.6162 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1724 -118.8591 -122.7632 3.8051 1.6332 -2.4351

JOB |

Energies

Energy Value Units
SCF Done: -850.841196559 Eh
Zero-point correction 0.398358 Eh
Thermal correction to Energy 0.418845 Eh
Thermal correction to Enthalpy 0.419790 Eh
Thermal correction to Gibbs Free Energy 0.347081 Eh
Sum of electronic and zero-point Energies -850.442838 Eh
Sum of electronic and thermal Energies -850.422351 Eh
Sum of electronic and thermal Enthalpies -850.421407 Eh
Sum of electronic and thermal Free Energies -850.494115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2328 0.7266 -1.6121 2.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0187 -118.7748 -122.6138 -4.0338 1.8259 2.5807

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