GENERAL INFO

Title: 000169334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102849
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: -657.183489870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3834 2.1611 -2.0614 3.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3868 -90.2883 -87.8780 -7.4980 10.3344 1.0213

JOB |

Energies

Energy Value Units
SCF Done: -657.183500189 Eh
Zero-point correction 0.314059 Eh
Thermal correction to Energy 0.331702 Eh
Thermal correction to Enthalpy 0.332647 Eh
Thermal correction to Gibbs Free Energy 0.265323 Eh
Sum of electronic and zero-point Energies -656.869441 Eh
Sum of electronic and thermal Energies -656.851798 Eh
Sum of electronic and thermal Enthalpies -656.850854 Eh
Sum of electronic and thermal Free Energies -656.918177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 -2.0920 -2.1327 3.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3312 -90.2638 -87.8860 -7.1886 -10.6840 -1.1006

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