GENERAL INFO

Title: 000169068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102941
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: -465.484536369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9810 -0.2159 -0.5770 3.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1136 -63.9246 -65.6703 -4.0756 -0.0004 1.3048

JOB |

Energies

Energy Value Units
SCF Done: -465.484535474 Eh
Zero-point correction 0.248381 Eh
Thermal correction to Energy 0.262030 Eh
Thermal correction to Enthalpy 0.262974 Eh
Thermal correction to Gibbs Free Energy 0.208152 Eh
Sum of electronic and zero-point Energies -465.236154 Eh
Sum of electronic and thermal Energies -465.222506 Eh
Sum of electronic and thermal Enthalpies -465.221561 Eh
Sum of electronic and thermal Free Energies -465.276383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9812 0.1987 -0.5820 3.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2144 -63.7751 -65.7266 -4.3016 -0.2089 -1.2191

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