GENERAL INFO

Title: 000245391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3
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: -732.106720845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2192 1.4842 3.1576 6.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3712 -86.9202 -100.4867 -3.2540 8.5467 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -732.106723240 Eh
Zero-point correction 0.304178 Eh
Thermal correction to Energy 0.322410 Eh
Thermal correction to Enthalpy 0.323354 Eh
Thermal correction to Gibbs Free Energy 0.256087 Eh
Sum of electronic and zero-point Energies -731.802545 Eh
Sum of electronic and thermal Energies -731.784313 Eh
Sum of electronic and thermal Enthalpies -731.783369 Eh
Sum of electronic and thermal Free Energies -731.850636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3511 3.2656 3.1336 6.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5838 -104.3279 -100.4207 -9.8830 -5.4039 -7.3396

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