GENERAL INFO

Title: 000142295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 4
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: -772.682734462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 2.3406 2.7662 4.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2917 -104.4337 -100.0446 5.2689 0.1160 -6.7130

JOB |

Energies

Energy Value Units
SCF Done: -772.682715820 Eh
Zero-point correction 0.366387 Eh
Thermal correction to Energy 0.387902 Eh
Thermal correction to Enthalpy 0.388846 Eh
Thermal correction to Gibbs Free Energy 0.312871 Eh
Sum of electronic and zero-point Energies -772.316329 Eh
Sum of electronic and thermal Energies -772.294814 Eh
Sum of electronic and thermal Enthalpies -772.293870 Eh
Sum of electronic and thermal Free Energies -772.369845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2354 -2.3585 2.6331 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3842 -104.5965 -99.7518 5.5935 -0.0687 6.4504

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