GENERAL INFO

Title: 000236483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136368
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: -657.199776128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3737 -1.2389 1.2232 2.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9032 -90.8333 -85.4080 7.9541 4.9059 3.3546

JOB |

Energies

Energy Value Units
SCF Done: -657.199813697 Eh
Zero-point correction 0.314812 Eh
Thermal correction to Energy 0.332852 Eh
Thermal correction to Enthalpy 0.333796 Eh
Thermal correction to Gibbs Free Energy 0.265276 Eh
Sum of electronic and zero-point Energies -656.885002 Eh
Sum of electronic and thermal Energies -656.866962 Eh
Sum of electronic and thermal Enthalpies -656.866018 Eh
Sum of electronic and thermal Free Energies -656.934538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3780 1.1810 -1.2748 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6351 -90.5925 -85.7181 -8.2820 -4.4128 3.6116

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