GENERAL INFO

Title: 000141308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2
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: -464.273875551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7290 0.7459 0.9605 1.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2724 -63.4567 -63.5313 -3.1280 2.4166 2.9564

JOB |

Energies

Energy Value Units
SCF Done: -464.273897475 Eh
Zero-point correction 0.227557 Eh
Thermal correction to Energy 0.239230 Eh
Thermal correction to Enthalpy 0.240174 Eh
Thermal correction to Gibbs Free Energy 0.190726 Eh
Sum of electronic and zero-point Energies -464.046341 Eh
Sum of electronic and thermal Energies -464.034667 Eh
Sum of electronic and thermal Enthalpies -464.033723 Eh
Sum of electronic and thermal Free Energies -464.083172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8169 0.6414 -0.9656 1.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1816 -64.1677 -62.7393 3.1878 2.1445 -2.9901

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