GENERAL INFO

Title: 000098124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 5
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: -845.545996672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3379 1.4430 -2.1691 5.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1848 -102.0960 -104.6948 4.3594 -9.3518 -3.0164

JOB |

Energies

Energy Value Units
SCF Done: -845.545929978 Eh
Zero-point correction 0.326940 Eh
Thermal correction to Energy 0.347621 Eh
Thermal correction to Enthalpy 0.348565 Eh
Thermal correction to Gibbs Free Energy 0.274295 Eh
Sum of electronic and zero-point Energies -845.218990 Eh
Sum of electronic and thermal Energies -845.198309 Eh
Sum of electronic and thermal Enthalpies -845.197365 Eh
Sum of electronic and thermal Free Energies -845.271635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3552 2.4373 0.8346 5.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0863 -99.7009 -106.7345 -9.1382 -4.5602 -0.7184

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