GENERAL INFO

Title: 000136864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -465.448768068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8012 -1.3523 1.2420 2.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3485 -60.7235 -63.7321 0.7708 -0.8208 -2.0647

JOB |

Energies

Energy Value Units
SCF Done: -465.448741766 Eh
Zero-point correction 0.247682 Eh
Thermal correction to Energy 0.261230 Eh
Thermal correction to Enthalpy 0.262174 Eh
Thermal correction to Gibbs Free Energy 0.208522 Eh
Sum of electronic and zero-point Energies -465.201060 Eh
Sum of electronic and thermal Energies -465.187511 Eh
Sum of electronic and thermal Enthalpies -465.186567 Eh
Sum of electronic and thermal Free Energies -465.240220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0632 -0.8283 1.2924 2.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8200 -60.2851 -63.7932 0.6770 -0.0677 -2.0478

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