GENERAL INFO

Title: 000117511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89488
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: -465.455943168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 -1.4759 2.9657 3.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8288 -58.1519 -65.2070 -1.5375 6.4270 0.0642

JOB |

Energies

Energy Value Units
SCF Done: -465.455870112 Eh
Zero-point correction 0.249192 Eh
Thermal correction to Energy 0.262354 Eh
Thermal correction to Enthalpy 0.263298 Eh
Thermal correction to Gibbs Free Energy 0.210987 Eh
Sum of electronic and zero-point Energies -465.206678 Eh
Sum of electronic and thermal Energies -465.193516 Eh
Sum of electronic and thermal Enthalpies -465.192572 Eh
Sum of electronic and thermal Free Energies -465.244883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5397 1.6536 2.9785 3.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3822 -59.3080 -65.7697 -3.4429 -6.2617 -1.6568

Report data Creative Commons License
This HTML file Creative Commons License