GENERAL INFO

Title: 000103872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83428
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: -695.237326441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0333 1.0448 -1.1499 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7516 -90.3257 -93.2793 -6.5233 3.7864 2.9155

JOB |

Energies

Energy Value Units
SCF Done: -695.237242974 Eh
Zero-point correction 0.318285 Eh
Thermal correction to Energy 0.337208 Eh
Thermal correction to Enthalpy 0.338153 Eh
Thermal correction to Gibbs Free Energy 0.269362 Eh
Sum of electronic and zero-point Energies -694.918958 Eh
Sum of electronic and thermal Energies -694.900035 Eh
Sum of electronic and thermal Enthalpies -694.899090 Eh
Sum of electronic and thermal Free Energies -694.967881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8158 1.5620 1.1179 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3296 -92.8440 -93.6041 6.0910 4.4672 -3.2551

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