GENERAL INFO

Title: 000271990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171612
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: -733.287215018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8319 -0.1588 -2.9350 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3023 -92.4517 -100.8073 0.6590 5.1060 2.4543

JOB |

Energies

Energy Value Units
SCF Done: -733.287138933 Eh
Zero-point correction 0.326639 Eh
Thermal correction to Energy 0.344947 Eh
Thermal correction to Enthalpy 0.345891 Eh
Thermal correction to Gibbs Free Energy 0.279655 Eh
Sum of electronic and zero-point Energies -732.960499 Eh
Sum of electronic and thermal Energies -732.942192 Eh
Sum of electronic and thermal Enthalpies -732.941248 Eh
Sum of electronic and thermal Free Energies -733.007484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5963 -0.7482 -2.9812 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3417 -91.7370 -101.1401 1.5537 5.1961 0.9355

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