GENERAL INFO

Title: 000219594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.441675764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5519 0.1062 2.2190 2.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1863 -94.1968 -95.9482 -0.1027 0.3165 4.3376

JOB |

Energies

Energy Value Units
SCF Done: -696.441661185 Eh
Zero-point correction 0.342602 Eh
Thermal correction to Energy 0.361435 Eh
Thermal correction to Enthalpy 0.362380 Eh
Thermal correction to Gibbs Free Energy 0.297259 Eh
Sum of electronic and zero-point Energies -696.099060 Eh
Sum of electronic and thermal Energies -696.080226 Eh
Sum of electronic and thermal Enthalpies -696.079282 Eh
Sum of electronic and thermal Free Energies -696.144402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 -0.0611 -2.2333 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1356 -94.3662 -95.7470 -0.0055 -0.1396 4.3426

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