GENERAL INFO

Title: 000008908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8418
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: -464.301666313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 1.6686 -0.0540 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5637 -66.7753 -60.9490 9.9119 -0.2868 0.1889

JOB |

Energies

Energy Value Units
SCF Done: -464.301668459 Eh
Zero-point correction 0.226737 Eh
Thermal correction to Energy 0.239119 Eh
Thermal correction to Enthalpy 0.240063 Eh
Thermal correction to Gibbs Free Energy 0.186472 Eh
Sum of electronic and zero-point Energies -464.074931 Eh
Sum of electronic and thermal Energies -464.062550 Eh
Sum of electronic and thermal Enthalpies -464.061606 Eh
Sum of electronic and thermal Free Energies -464.115197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4058 -1.6791 0.0088 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6763 -66.9765 -60.9429 -10.0661 0.0312 0.0064

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