GENERAL INFO

Title: 000236136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O5
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: -845.499055396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3056 -0.8461 0.6475 3.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6974 -106.8931 -93.4025 4.0839 -9.5856 8.7488

JOB |

Energies

Energy Value Units
SCF Done: -845.499068953 Eh
Zero-point correction 0.326993 Eh
Thermal correction to Energy 0.348480 Eh
Thermal correction to Enthalpy 0.349424 Eh
Thermal correction to Gibbs Free Energy 0.270200 Eh
Sum of electronic and zero-point Energies -845.172076 Eh
Sum of electronic and thermal Energies -845.150589 Eh
Sum of electronic and thermal Enthalpies -845.149645 Eh
Sum of electronic and thermal Free Energies -845.228869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4190 0.0635 0.6079 3.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9942 -88.3605 -109.3072 -4.5762 -5.3073 -0.8255

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