GENERAL INFO

Title: 000074913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41762
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: -657.193074033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 0.4079 0.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5787 -86.5069 -94.2119 -0.0798 0.0002 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -657.193074000 Eh
Zero-point correction 0.314956 Eh
Thermal correction to Energy 0.333033 Eh
Thermal correction to Enthalpy 0.333978 Eh
Thermal correction to Gibbs Free Energy 0.266622 Eh
Sum of electronic and zero-point Energies -656.878118 Eh
Sum of electronic and thermal Energies -656.860041 Eh
Sum of electronic and thermal Enthalpies -656.859096 Eh
Sum of electronic and thermal Free Energies -656.926452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 -0.4079 0.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5784 -86.5072 -94.1814 0.0091 -0.0003 -0.0109

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