GENERAL INFO

Title: 000229718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.008101637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6788 -0.5871 -0.9511 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4457 -122.3439 -122.3387 0.2974 -4.5971 -2.0984

JOB |

Energies

Energy Value Units
SCF Done: -852.008044717 Eh
Zero-point correction 0.419440 Eh
Thermal correction to Energy 0.441262 Eh
Thermal correction to Enthalpy 0.442207 Eh
Thermal correction to Gibbs Free Energy 0.366911 Eh
Sum of electronic and zero-point Energies -851.588605 Eh
Sum of electronic and thermal Energies -851.566782 Eh
Sum of electronic and thermal Enthalpies -851.565838 Eh
Sum of electronic and thermal Free Energies -851.641134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6675 0.3090 -1.0926 2.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6167 -121.1987 -123.4767 1.3361 4.3593 1.5602

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