GENERAL INFO

Title: 000228854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142033
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: -733.274557996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -0.1129 4.0834 4.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0358 -90.8347 -106.1052 2.2419 3.3663 3.6364

JOB |

Energies

Energy Value Units
SCF Done: -733.274551641 Eh
Zero-point correction 0.327790 Eh
Thermal correction to Energy 0.345754 Eh
Thermal correction to Enthalpy 0.346699 Eh
Thermal correction to Gibbs Free Energy 0.280398 Eh
Sum of electronic and zero-point Energies -732.946761 Eh
Sum of electronic and thermal Energies -732.928797 Eh
Sum of electronic and thermal Enthalpies -732.927853 Eh
Sum of electronic and thermal Free Energies -732.994153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1373 -0.0739 -4.0923 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4976 -90.3518 -107.1167 -2.2785 -3.5877 3.1581

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