GENERAL INFO

Title: 000189278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
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: -775.679827972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 -0.3308 -0.6533 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4103 -111.7550 -113.7937 2.4548 3.3926 0.2976

JOB |

Energies

Energy Value Units
SCF Done: -775.679801942 Eh
Zero-point correction 0.398541 Eh
Thermal correction to Energy 0.415647 Eh
Thermal correction to Enthalpy 0.416591 Eh
Thermal correction to Gibbs Free Energy 0.354865 Eh
Sum of electronic and zero-point Energies -775.281261 Eh
Sum of electronic and thermal Energies -775.264155 Eh
Sum of electronic and thermal Enthalpies -775.263211 Eh
Sum of electronic and thermal Free Energies -775.324936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9218 -0.3286 0.6047 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6692 -111.7496 -113.7368 -2.4785 3.0380 -0.3001

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