GENERAL INFO

Title: 000140630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.294118471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 -0.5407 1.7138 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2590 -60.8755 -68.5836 -3.1477 4.7803 1.0078

JOB |

Energies

Energy Value Units
SCF Done: -464.294105557 Eh
Zero-point correction 0.225732 Eh
Thermal correction to Energy 0.238710 Eh
Thermal correction to Enthalpy 0.239655 Eh
Thermal correction to Gibbs Free Energy 0.187275 Eh
Sum of electronic and zero-point Energies -464.068374 Eh
Sum of electronic and thermal Energies -464.055395 Eh
Sum of electronic and thermal Enthalpies -464.054451 Eh
Sum of electronic and thermal Free Energies -464.106831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 0.6191 1.6866 1.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1495 -62.7689 -66.9661 0.6733 5.7640 -3.2781

Report data Creative Commons License
This HTML file Creative Commons License