GENERAL INFO

Title: 000297236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189120
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: -769.177495818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -0.3055 -2.1430 2.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2706 -98.2469 -100.2342 -0.2904 -0.6471 -3.4820

JOB |

Energies

Energy Value Units
SCF Done: -769.177514035 Eh
Zero-point correction 0.300200 Eh
Thermal correction to Energy 0.319787 Eh
Thermal correction to Enthalpy 0.320732 Eh
Thermal correction to Gibbs Free Energy 0.250660 Eh
Sum of electronic and zero-point Energies -768.877314 Eh
Sum of electronic and thermal Energies -768.857727 Eh
Sum of electronic and thermal Enthalpies -768.856782 Eh
Sum of electronic and thermal Free Energies -768.926854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1032 0.5255 2.0993 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4475 -98.7485 -100.4504 2.1505 0.2286 -3.7073

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