GENERAL INFO

Title: 000030193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21013
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: -845.523722062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 0.3482 1.2414 1.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0682 -100.9682 -111.5581 -0.7154 -1.9513 -8.6220

JOB |

Energies

Energy Value Units
SCF Done: -845.523599248 Eh
Zero-point correction 0.326813 Eh
Thermal correction to Energy 0.347609 Eh
Thermal correction to Enthalpy 0.348553 Eh
Thermal correction to Gibbs Free Energy 0.275725 Eh
Sum of electronic and zero-point Energies -845.196786 Eh
Sum of electronic and thermal Energies -845.175991 Eh
Sum of electronic and thermal Enthalpies -845.175046 Eh
Sum of electronic and thermal Free Energies -845.247875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0738 0.3361 1.2429 1.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9376 -100.0651 -111.7115 -4.3067 -3.4356 -8.1717

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