GENERAL INFO

Title: 000093201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59510
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: -775.678969453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7086 0.4472 0.2255 1.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7490 -108.4333 -119.9348 -4.0376 -1.4444 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -775.678973493 Eh
Zero-point correction 0.392637 Eh
Thermal correction to Energy 0.412267 Eh
Thermal correction to Enthalpy 0.413211 Eh
Thermal correction to Gibbs Free Energy 0.346671 Eh
Sum of electronic and zero-point Energies -775.286337 Eh
Sum of electronic and thermal Energies -775.266707 Eh
Sum of electronic and thermal Enthalpies -775.265762 Eh
Sum of electronic and thermal Free Energies -775.332303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7048 0.4552 0.2370 1.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6079 -108.3650 -119.9293 -4.0467 -1.5380 0.5390

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