GENERAL INFO

Title: 000234662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O4
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: -771.542288899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1760 -0.0001 0.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0381 -89.7945 -105.7822 0.0015 -3.7353 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -771.542288524 Eh
Zero-point correction 0.348936 Eh
Thermal correction to Energy 0.368245 Eh
Thermal correction to Enthalpy 0.369189 Eh
Thermal correction to Gibbs Free Energy 0.298606 Eh
Sum of electronic and zero-point Energies -771.193353 Eh
Sum of electronic and thermal Energies -771.174043 Eh
Sum of electronic and thermal Enthalpies -771.173099 Eh
Sum of electronic and thermal Free Energies -771.243682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1760 0.0000 0.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0281 -89.8228 -105.7921 -0.0001 3.7117 0.0000

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