GENERAL INFO

Title: 000090038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57631
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: -847.862403820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0019 -1.2924 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4521 -96.6441 -103.4051 -7.5924 0.0019 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -847.862341407 Eh
Zero-point correction 0.371557 Eh
Thermal correction to Energy 0.394756 Eh
Thermal correction to Enthalpy 0.395700 Eh
Thermal correction to Gibbs Free Energy 0.317099 Eh
Sum of electronic and zero-point Energies -847.490785 Eh
Sum of electronic and thermal Energies -847.467586 Eh
Sum of electronic and thermal Enthalpies -847.466642 Eh
Sum of electronic and thermal Free Energies -847.545242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0017 -1.2929 1.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6596 -97.4362 -103.5448 -7.5405 -0.0022 0.0033

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