GENERAL INFO

Title: 000008177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3
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: -540.585420217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2287 0.9689 -0.9413 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4943 -68.1365 -69.3595 13.5964 -2.9895 0.4064

JOB |

Energies

Energy Value Units
SCF Done: -540.585428053 Eh
Zero-point correction 0.253796 Eh
Thermal correction to Energy 0.268513 Eh
Thermal correction to Enthalpy 0.269457 Eh
Thermal correction to Gibbs Free Energy 0.209440 Eh
Sum of electronic and zero-point Energies -540.331632 Eh
Sum of electronic and thermal Energies -540.316915 Eh
Sum of electronic and thermal Enthalpies -540.315971 Eh
Sum of electronic and thermal Free Energies -540.375988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2223 -0.9423 0.9824 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4664 -68.1625 -69.4261 -13.5060 3.5126 0.4237

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