GENERAL INFO

Title: 000252944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158713
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: -696.445091036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9502 3.5429 0.8754 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6184 -103.3558 -95.4888 5.1571 -0.3868 -3.2556

JOB |

Energies

Energy Value Units
SCF Done: -696.445046428 Eh
Zero-point correction 0.341503 Eh
Thermal correction to Energy 0.360887 Eh
Thermal correction to Enthalpy 0.361832 Eh
Thermal correction to Gibbs Free Energy 0.292674 Eh
Sum of electronic and zero-point Energies -696.103543 Eh
Sum of electronic and thermal Energies -696.084159 Eh
Sum of electronic and thermal Enthalpies -696.083215 Eh
Sum of electronic and thermal Free Energies -696.152372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0364 -3.4655 1.0657 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8537 -104.5477 -95.9342 -2.2745 2.0703 3.1601

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