GENERAL INFO

Title: 000229891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141262
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: -657.179663703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 1.8593 2.1212 2.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8018 -86.5724 -89.4184 2.3924 7.0733 -3.2698

JOB |

Energies

Energy Value Units
SCF Done: -657.179637344 Eh
Zero-point correction 0.314306 Eh
Thermal correction to Energy 0.332705 Eh
Thermal correction to Enthalpy 0.333649 Eh
Thermal correction to Gibbs Free Energy 0.263591 Eh
Sum of electronic and zero-point Energies -656.865331 Eh
Sum of electronic and thermal Energies -656.846932 Eh
Sum of electronic and thermal Enthalpies -656.845988 Eh
Sum of electronic and thermal Free Energies -656.916046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2199 1.7020 2.2487 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8075 -86.2530 -89.8568 1.9313 7.2692 -3.0709

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