GENERAL INFO

Title: 000106736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -695.245831381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 -1.8904 3.1242 3.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5783 -93.7158 -96.0355 -1.6967 -6.3533 2.9153

JOB |

Energies

Energy Value Units
SCF Done: -695.245850611 Eh
Zero-point correction 0.322056 Eh
Thermal correction to Energy 0.339152 Eh
Thermal correction to Enthalpy 0.340097 Eh
Thermal correction to Gibbs Free Energy 0.274369 Eh
Sum of electronic and zero-point Energies -694.923794 Eh
Sum of electronic and thermal Energies -694.906698 Eh
Sum of electronic and thermal Enthalpies -694.905754 Eh
Sum of electronic and thermal Free Energies -694.971482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3054 -1.8779 3.1233 3.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0193 -93.8705 -97.0263 -1.5952 -6.1821 3.0667

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