GENERAL INFO

Title: 000228851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.219413163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3216 1.1634 -1.5929 1.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7778 -88.7134 -95.5625 -3.1019 -9.1536 -2.3450

JOB |

Energies

Energy Value Units
SCF Done: -695.219410255 Eh
Zero-point correction 0.318902 Eh
Thermal correction to Energy 0.337552 Eh
Thermal correction to Enthalpy 0.338496 Eh
Thermal correction to Gibbs Free Energy 0.270493 Eh
Sum of electronic and zero-point Energies -694.900508 Eh
Sum of electronic and thermal Energies -694.881859 Eh
Sum of electronic and thermal Enthalpies -694.880915 Eh
Sum of electronic and thermal Free Energies -694.948917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3379 1.1516 -1.5981 1.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9263 -88.7901 -95.3093 -3.0850 -9.2810 -2.4504

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