GENERAL INFO

Title: 000101149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80986
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: -657.165088980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5040 -2.0749 1.0068 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4637 -81.8712 -89.7318 5.5279 -3.4616 -1.9265

JOB |

Energies

Energy Value Units
SCF Done: -657.165048279 Eh
Zero-point correction 0.317247 Eh
Thermal correction to Energy 0.333752 Eh
Thermal correction to Enthalpy 0.334696 Eh
Thermal correction to Gibbs Free Energy 0.271936 Eh
Sum of electronic and zero-point Energies -656.847801 Eh
Sum of electronic and thermal Energies -656.831297 Eh
Sum of electronic and thermal Enthalpies -656.830352 Eh
Sum of electronic and thermal Free Energies -656.893112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5573 -2.0663 0.9412 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8157 -81.6532 -89.6754 5.3515 -3.1723 -1.9227

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