GENERAL INFO

Title: 000077225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48197
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: -465.463482907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2580 -1.6303 1.6438 2.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5594 -62.2250 -63.3753 0.0975 0.7484 -1.2510

JOB |

Energies

Energy Value Units
SCF Done: -465.463514144 Eh
Zero-point correction 0.248748 Eh
Thermal correction to Energy 0.262452 Eh
Thermal correction to Enthalpy 0.263396 Eh
Thermal correction to Gibbs Free Energy 0.206975 Eh
Sum of electronic and zero-point Energies -465.214766 Eh
Sum of electronic and thermal Energies -465.201062 Eh
Sum of electronic and thermal Enthalpies -465.200118 Eh
Sum of electronic and thermal Free Energies -465.256539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 1.5740 1.6293 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0383 -61.6996 -63.2951 -1.0145 0.0898 1.4585

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