GENERAL INFO

Title: 000251831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192638
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: -845.547326142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3710 -0.5536 -2.3618 2.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2886 -106.9364 -100.5232 1.8498 -0.8674 3.4096

JOB |

Energies

Energy Value Units
SCF Done: -845.547317183 Eh
Zero-point correction 0.328256 Eh
Thermal correction to Energy 0.349455 Eh
Thermal correction to Enthalpy 0.350399 Eh
Thermal correction to Gibbs Free Energy 0.271234 Eh
Sum of electronic and zero-point Energies -845.219061 Eh
Sum of electronic and thermal Energies -845.197862 Eh
Sum of electronic and thermal Enthalpies -845.196918 Eh
Sum of electronic and thermal Free Energies -845.276084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6473 2.3247 -0.4450 2.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0165 -98.1202 -106.4742 1.9184 4.2972 -1.6892

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