GENERAL INFO

Title: 000097783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.447751743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 -1.4242 2.0478 2.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2609 -93.9536 -96.5710 -8.7942 10.4483 -2.0275

JOB |

Energies

Energy Value Units
SCF Done: -696.447738514 Eh
Zero-point correction 0.342639 Eh
Thermal correction to Energy 0.361989 Eh
Thermal correction to Enthalpy 0.362933 Eh
Thermal correction to Gibbs Free Energy 0.291524 Eh
Sum of electronic and zero-point Energies -696.105100 Eh
Sum of electronic and thermal Energies -696.085749 Eh
Sum of electronic and thermal Enthalpies -696.084805 Eh
Sum of electronic and thermal Free Energies -696.156215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6081 1.2376 -2.1661 2.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3482 -94.1626 -96.2994 7.9071 -11.3178 -2.3106

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