GENERAL INFO

Title: 000073791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -847.834199140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5926 -3.0769 -1.1496 3.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6393 -104.8458 -107.2743 0.7401 3.2762 -12.4259

JOB |

Energies

Energy Value Units
SCF Done: -847.834185557 Eh
Zero-point correction 0.372373 Eh
Thermal correction to Energy 0.393812 Eh
Thermal correction to Enthalpy 0.394756 Eh
Thermal correction to Gibbs Free Energy 0.316367 Eh
Sum of electronic and zero-point Energies -847.461813 Eh
Sum of electronic and thermal Energies -847.440374 Eh
Sum of electronic and thermal Enthalpies -847.439429 Eh
Sum of electronic and thermal Free Energies -847.517818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6193 -3.4172 -1.1238 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2629 -102.7222 -106.2500 6.6523 7.4090 -10.6676

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