GENERAL INFO

Title: 000094189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61923
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: -464.296267744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 0.1961 1.8924 1.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1678 -56.3399 -68.1505 1.7319 -3.5438 -4.1489

JOB |

Energies

Energy Value Units
SCF Done: -464.296277273 Eh
Zero-point correction 0.226780 Eh
Thermal correction to Energy 0.239974 Eh
Thermal correction to Enthalpy 0.240918 Eh
Thermal correction to Gibbs Free Energy 0.186153 Eh
Sum of electronic and zero-point Energies -464.069497 Eh
Sum of electronic and thermal Energies -464.056304 Eh
Sum of electronic and thermal Enthalpies -464.055360 Eh
Sum of electronic and thermal Free Energies -464.110125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 -0.1918 -1.8927 1.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2896 -56.1992 -68.2563 -1.6040 3.4819 -4.1812

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