GENERAL INFO

Title: 000009904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7992
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: -850.817106033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4165 -0.4398 1.6126 3.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2888 -111.5074 -121.6602 2.5032 13.3256 1.1660

JOB |

Energies

Energy Value Units
SCF Done: -850.817095694 Eh
Zero-point correction 0.402601 Eh
Thermal correction to Energy 0.420753 Eh
Thermal correction to Enthalpy 0.421697 Eh
Thermal correction to Gibbs Free Energy 0.357930 Eh
Sum of electronic and zero-point Energies -850.414495 Eh
Sum of electronic and thermal Energies -850.396343 Eh
Sum of electronic and thermal Enthalpies -850.395399 Eh
Sum of electronic and thermal Free Energies -850.459166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4236 -0.4335 1.5990 3.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0834 -111.5303 -121.5595 2.4617 13.2883 1.1849

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