GENERAL INFO

Title: 000106878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -657.198947135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0111 -1.0037 2.5621 3.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7938 -85.6437 -92.5614 -1.2984 -1.3434 2.4880

JOB |

Energies

Energy Value Units
SCF Done: -657.198848966 Eh
Zero-point correction 0.314784 Eh
Thermal correction to Energy 0.331796 Eh
Thermal correction to Enthalpy 0.332740 Eh
Thermal correction to Gibbs Free Energy 0.267988 Eh
Sum of electronic and zero-point Energies -656.884065 Eh
Sum of electronic and thermal Energies -656.867053 Eh
Sum of electronic and thermal Enthalpies -656.866109 Eh
Sum of electronic and thermal Free Energies -656.930861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 -1.4627 -2.3025 3.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1562 -86.5757 -91.4107 0.6924 -1.5951 -3.1936

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