GENERAL INFO

Title: 000103398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83740
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: -695.216424574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1693 -1.5189 -0.3931 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6959 -89.4427 -93.2244 -11.6863 0.6331 -2.8291

JOB |

Energies

Energy Value Units
SCF Done: -695.216322654 Eh
Zero-point correction 0.319069 Eh
Thermal correction to Energy 0.336868 Eh
Thermal correction to Enthalpy 0.337812 Eh
Thermal correction to Gibbs Free Energy 0.270534 Eh
Sum of electronic and zero-point Energies -694.897254 Eh
Sum of electronic and thermal Energies -694.879455 Eh
Sum of electronic and thermal Enthalpies -694.878510 Eh
Sum of electronic and thermal Free Energies -694.945789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1641 1.4321 0.6659 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5784 -88.6711 -94.1330 11.8794 1.7073 -2.2052

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