GENERAL INFO

Title: 000138419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72136
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: -464.308966693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8556 1.6827 0.5985 1.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7890 -67.9113 -62.0792 -1.9538 -0.7757 -2.1113

JOB |

Energies

Energy Value Units
SCF Done: -464.308948279 Eh
Zero-point correction 0.225425 Eh
Thermal correction to Energy 0.238490 Eh
Thermal correction to Enthalpy 0.239434 Eh
Thermal correction to Gibbs Free Energy 0.186251 Eh
Sum of electronic and zero-point Energies -464.083523 Eh
Sum of electronic and thermal Energies -464.070458 Eh
Sum of electronic and thermal Enthalpies -464.069514 Eh
Sum of electronic and thermal Free Energies -464.122697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7965 1.5619 0.9211 1.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6836 -66.9335 -63.3627 -1.2925 -1.1397 -3.3060

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