GENERAL INFO

Title: 000074097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.759045314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9047 -0.8334 -1.5248 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8079 -126.0612 -127.5865 -10.9245 8.0286 -1.9285

JOB |

Energies

Energy Value Units
SCF Done: -856.759069496 Eh
Zero-point correction 0.504999 Eh
Thermal correction to Energy 0.531855 Eh
Thermal correction to Enthalpy 0.532799 Eh
Thermal correction to Gibbs Free Energy 0.443313 Eh
Sum of electronic and zero-point Energies -856.254071 Eh
Sum of electronic and thermal Energies -856.227215 Eh
Sum of electronic and thermal Enthalpies -856.226270 Eh
Sum of electronic and thermal Free Energies -856.315757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0886 0.2383 -1.4928 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4944 -122.0782 -129.3321 -11.6913 -5.4394 1.3837

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