GENERAL INFO

Title: 000256068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.195473479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 2.0601 -0.9548 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4954 -92.3650 -97.6013 -4.2957 -7.3578 -0.4864

JOB |

Energies

Energy Value Units
SCF Done: -769.195440327 Eh
Zero-point correction 0.299839 Eh
Thermal correction to Energy 0.318243 Eh
Thermal correction to Enthalpy 0.319187 Eh
Thermal correction to Gibbs Free Energy 0.248371 Eh
Sum of electronic and zero-point Energies -768.895601 Eh
Sum of electronic and thermal Energies -768.877198 Eh
Sum of electronic and thermal Enthalpies -768.876253 Eh
Sum of electronic and thermal Free Energies -768.947069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1166 -1.9045 -1.2401 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7203 -92.2311 -97.4516 -5.2463 6.6018 1.0274

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