GENERAL INFO

Title: 000237224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O3
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: -657.175625965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 1.7908 -1.2107 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1085 -83.7737 -92.4969 -7.6926 -1.9677 3.0144

JOB |

Energies

Energy Value Units
SCF Done: -657.175640377 Eh
Zero-point correction 0.314202 Eh
Thermal correction to Energy 0.332524 Eh
Thermal correction to Enthalpy 0.333469 Eh
Thermal correction to Gibbs Free Energy 0.265646 Eh
Sum of electronic and zero-point Energies -656.861439 Eh
Sum of electronic and thermal Energies -656.843116 Eh
Sum of electronic and thermal Enthalpies -656.842172 Eh
Sum of electronic and thermal Free Energies -656.909995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3143 2.0073 0.9278 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4389 -87.2772 -92.6255 6.6819 -1.9623 -2.5969

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