GENERAL INFO

Title: 000094218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 3
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: -812.949955621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8853 2.8392 -0.3742 3.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4544 -116.7431 -107.4438 -16.3388 3.7309 -0.9179

JOB |

Energies

Energy Value Units
SCF Done: -812.949911569 Eh
Zero-point correction 0.403491 Eh
Thermal correction to Energy 0.425527 Eh
Thermal correction to Enthalpy 0.426472 Eh
Thermal correction to Gibbs Free Energy 0.347510 Eh
Sum of electronic and zero-point Energies -812.546421 Eh
Sum of electronic and thermal Energies -812.524384 Eh
Sum of electronic and thermal Enthalpies -812.523440 Eh
Sum of electronic and thermal Free Energies -812.602401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8860 -2.8633 0.0044 3.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0883 -116.4267 -107.8219 17.1689 -1.4994 -2.1850

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