GENERAL INFO

Title: 000087598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55778
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: -464.308173831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7601 1.5757 -0.2545 1.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5676 -68.1000 -61.0082 -1.7118 0.5458 0.3677

JOB |

Energies

Energy Value Units
SCF Done: -464.308157241 Eh
Zero-point correction 0.226395 Eh
Thermal correction to Energy 0.239485 Eh
Thermal correction to Enthalpy 0.240429 Eh
Thermal correction to Gibbs Free Energy 0.185226 Eh
Sum of electronic and zero-point Energies -464.081762 Eh
Sum of electronic and thermal Energies -464.068672 Eh
Sum of electronic and thermal Enthalpies -464.067728 Eh
Sum of electronic and thermal Free Energies -464.122932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7282 -1.3662 0.8534 1.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5263 -66.4459 -62.6788 0.7293 -1.4807 3.0644

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