GENERAL INFO

Title: 000023120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16287
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: -845.515851389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.3627 0.0742 4.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3336 -110.0979 -103.2543 -0.0067 0.3614 0.1388

JOB |

Energies

Energy Value Units
SCF Done: -845.515852013 Eh
Zero-point correction 0.327117 Eh
Thermal correction to Energy 0.348849 Eh
Thermal correction to Enthalpy 0.349793 Eh
Thermal correction to Gibbs Free Energy 0.269766 Eh
Sum of electronic and zero-point Energies -845.188735 Eh
Sum of electronic and thermal Energies -845.167003 Eh
Sum of electronic and thermal Enthalpies -845.166059 Eh
Sum of electronic and thermal Free Energies -845.246086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -4.3634 -0.0049 4.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3442 -110.6747 -103.2408 -0.0019 0.7250 -0.0047

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