GENERAL INFO

Title: 000219310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128989
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: -695.245148949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5177 -0.4509 -3.3595 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7160 -92.7931 -97.4231 3.8186 4.6351 1.0363

JOB |

Energies

Energy Value Units
SCF Done: -695.245113025 Eh
Zero-point correction 0.318811 Eh
Thermal correction to Energy 0.337798 Eh
Thermal correction to Enthalpy 0.338742 Eh
Thermal correction to Gibbs Free Energy 0.270161 Eh
Sum of electronic and zero-point Energies -694.926302 Eh
Sum of electronic and thermal Energies -694.907315 Eh
Sum of electronic and thermal Enthalpies -694.906371 Eh
Sum of electronic and thermal Free Energies -694.974952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4488 0.7461 -3.3376 3.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6180 -92.4997 -98.1496 4.5742 -3.7469 -0.3802

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