GENERAL INFO

Title: 000066929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39001
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: -465.464081450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1296 -0.6102 1.9836 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8475 -62.5862 -64.5734 2.6588 -0.1110 1.3233

JOB |

Energies

Energy Value Units
SCF Done: -465.464063800 Eh
Zero-point correction 0.248512 Eh
Thermal correction to Energy 0.262349 Eh
Thermal correction to Enthalpy 0.263293 Eh
Thermal correction to Gibbs Free Energy 0.205515 Eh
Sum of electronic and zero-point Energies -465.215552 Eh
Sum of electronic and thermal Energies -465.201715 Eh
Sum of electronic and thermal Enthalpies -465.200771 Eh
Sum of electronic and thermal Free Energies -465.258548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1265 -0.7598 1.9333 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9703 -62.7107 -64.2434 2.6603 0.0791 1.3888

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