GENERAL INFO

Title: 000251316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.254399892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2204 -1.9713 -2.0016 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9131 -107.0308 -101.0926 0.1597 -3.9721 -4.4966

JOB |

Energies

Energy Value Units
SCF Done: -733.254264161 Eh
Zero-point correction 0.326789 Eh
Thermal correction to Energy 0.345115 Eh
Thermal correction to Enthalpy 0.346059 Eh
Thermal correction to Gibbs Free Energy 0.279562 Eh
Sum of electronic and zero-point Energies -732.927475 Eh
Sum of electronic and thermal Energies -732.909149 Eh
Sum of electronic and thermal Enthalpies -732.908205 Eh
Sum of electronic and thermal Free Energies -732.974702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2435 -1.0496 -2.5951 3.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1479 -103.1911 -105.0738 0.9875 -4.0927 -5.1730

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