GENERAL INFO

Title: 000195858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.405550671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2264 1.0878 0.4775 1.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7473 -132.2378 -125.3435 -11.8883 -2.8887 -2.7644

JOB |

Energies

Energy Value Units
SCF Done: -854.405544622 Eh
Zero-point correction 0.463190 Eh
Thermal correction to Energy 0.487156 Eh
Thermal correction to Enthalpy 0.488100 Eh
Thermal correction to Gibbs Free Energy 0.404700 Eh
Sum of electronic and zero-point Energies -853.942355 Eh
Sum of electronic and thermal Energies -853.918389 Eh
Sum of electronic and thermal Enthalpies -853.917445 Eh
Sum of electronic and thermal Free Energies -854.000844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 -1.0936 0.4647 1.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7225 -132.1634 -125.3222 -11.8709 2.7326 2.7297

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