GENERAL INFO

Title: 000251213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154259
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: -771.555249703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5732 -0.9267 -1.0196 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6915 -98.1420 -94.8746 10.7797 6.0553 -5.5443

JOB |

Energies

Energy Value Units
SCF Done: -771.555229639 Eh
Zero-point correction 0.345932 Eh
Thermal correction to Energy 0.366121 Eh
Thermal correction to Enthalpy 0.367065 Eh
Thermal correction to Gibbs Free Energy 0.291840 Eh
Sum of electronic and zero-point Energies -771.209298 Eh
Sum of electronic and thermal Energies -771.189109 Eh
Sum of electronic and thermal Enthalpies -771.188165 Eh
Sum of electronic and thermal Free Energies -771.263389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6127 0.7310 -1.1123 2.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1794 -92.0509 -100.3495 -2.8676 12.1456 3.5884

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