GENERAL INFO

Title: 000107580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 3
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: -925.970522959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1743 0.2765 -0.3046 4.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7027 -127.7498 -123.8265 -9.9691 -9.8269 -0.2105

JOB |

Energies

Energy Value Units
SCF Done: -925.970543046 Eh
Zero-point correction 0.406432 Eh
Thermal correction to Energy 0.425757 Eh
Thermal correction to Enthalpy 0.426701 Eh
Thermal correction to Gibbs Free Energy 0.360338 Eh
Sum of electronic and zero-point Energies -925.564111 Eh
Sum of electronic and thermal Energies -925.544786 Eh
Sum of electronic and thermal Enthalpies -925.543842 Eh
Sum of electronic and thermal Free Energies -925.610205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1781 -0.2584 -0.2685 4.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2466 -127.6764 -123.9881 -9.9840 10.0754 0.2452

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