GENERAL INFO

Title: 000100942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -737.605940641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7500 -1.5226 1.0544 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1751 -105.1000 -111.8388 -5.0445 3.8433 0.2074

JOB |

Energies

Energy Value Units
SCF Done: -737.606027551 Eh
Zero-point correction 0.388323 Eh
Thermal correction to Energy 0.406380 Eh
Thermal correction to Enthalpy 0.407324 Eh
Thermal correction to Gibbs Free Energy 0.345216 Eh
Sum of electronic and zero-point Energies -737.217705 Eh
Sum of electronic and thermal Energies -737.199648 Eh
Sum of electronic and thermal Enthalpies -737.198703 Eh
Sum of electronic and thermal Free Energies -737.260811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7874 -1.5164 -0.9605 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4730 -105.1336 -111.0281 4.9423 3.1582 0.7021

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