GENERAL INFO

Title: 000092293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.588456869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 0.7959 2.1422 2.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0652 -129.3848 -132.0429 1.7133 0.3337 -7.2624

JOB |

Energies

Energy Value Units
SCF Done: -855.588461984 Eh
Zero-point correction 0.483476 Eh
Thermal correction to Energy 0.508411 Eh
Thermal correction to Enthalpy 0.509355 Eh
Thermal correction to Gibbs Free Energy 0.424492 Eh
Sum of electronic and zero-point Energies -855.104986 Eh
Sum of electronic and thermal Energies -855.080051 Eh
Sum of electronic and thermal Enthalpies -855.079107 Eh
Sum of electronic and thermal Free Energies -855.163969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0667 0.7380 -2.1616 2.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4768 -128.5835 -132.6055 -2.4606 0.8740 7.1768

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