GENERAL INFO

Title: 000175755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.272067103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2086 -0.0028 -0.4428 4.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7500 -99.9774 -98.9241 0.0200 -0.0626 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -733.272060409 Eh
Zero-point correction 0.330273 Eh
Thermal correction to Energy 0.344049 Eh
Thermal correction to Enthalpy 0.344993 Eh
Thermal correction to Gibbs Free Energy 0.290600 Eh
Sum of electronic and zero-point Energies -732.941788 Eh
Sum of electronic and thermal Energies -732.928011 Eh
Sum of electronic and thermal Enthalpies -732.927067 Eh
Sum of electronic and thermal Free Energies -732.981460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2128 -0.0037 0.4017 4.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0316 -99.9775 -98.9519 -0.0025 -0.3529 -0.0023

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