GENERAL INFO

Title: 000150909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99637
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: -695.228860714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1604 -1.2214 -1.4694 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9880 -91.6208 -94.0681 -5.9677 2.9509 0.1521

JOB |

Energies

Energy Value Units
SCF Done: -695.228897617 Eh
Zero-point correction 0.318956 Eh
Thermal correction to Energy 0.338041 Eh
Thermal correction to Enthalpy 0.338985 Eh
Thermal correction to Gibbs Free Energy 0.267176 Eh
Sum of electronic and zero-point Energies -694.909942 Eh
Sum of electronic and thermal Energies -694.890857 Eh
Sum of electronic and thermal Enthalpies -694.889913 Eh
Sum of electronic and thermal Free Energies -694.961722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 -0.7420 -1.7608 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3363 -91.6307 -93.6771 -6.6101 1.2590 0.6479

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