GENERAL INFO

Title: 000082406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -615.702518653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3825 1.6995 0.4203 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1528 -67.0716 -75.4788 2.2525 -3.4102 -5.5596

JOB |

Energies

Energy Value Units
SCF Done: -615.702493220 Eh
Zero-point correction 0.256051 Eh
Thermal correction to Energy 0.271929 Eh
Thermal correction to Enthalpy 0.272873 Eh
Thermal correction to Gibbs Free Energy 0.210457 Eh
Sum of electronic and zero-point Energies -615.446442 Eh
Sum of electronic and thermal Energies -615.430564 Eh
Sum of electronic and thermal Enthalpies -615.429620 Eh
Sum of electronic and thermal Free Energies -615.492037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2347 -1.8912 0.4128 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3531 -67.6760 -74.6353 1.3603 4.4649 5.5993

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