GENERAL INFO

Title: 000296024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186567
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: -657.197690036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9286 2.7080 -1.5518 3.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3941 -86.2816 -90.2315 -3.3294 2.6556 2.4014

JOB |

Energies

Energy Value Units
SCF Done: -657.197715008 Eh
Zero-point correction 0.313594 Eh
Thermal correction to Energy 0.331793 Eh
Thermal correction to Enthalpy 0.332737 Eh
Thermal correction to Gibbs Free Energy 0.266361 Eh
Sum of electronic and zero-point Energies -656.884121 Eh
Sum of electronic and thermal Energies -656.865922 Eh
Sum of electronic and thermal Enthalpies -656.864978 Eh
Sum of electronic and thermal Free Energies -656.931354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4141 2.6965 -1.7775 3.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8579 -85.0756 -90.4084 -3.4160 3.5018 1.6883

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