GENERAL INFO

Title: 000162239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100288
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: -464.303203815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 0.5971 1.6014 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0482 -62.1977 -67.4015 -0.5812 -2.6251 -2.5808

JOB |

Energies

Energy Value Units
SCF Done: -464.303177939 Eh
Zero-point correction 0.226807 Eh
Thermal correction to Energy 0.239932 Eh
Thermal correction to Enthalpy 0.240876 Eh
Thermal correction to Gibbs Free Energy 0.185313 Eh
Sum of electronic and zero-point Energies -464.076370 Eh
Sum of electronic and thermal Energies -464.063246 Eh
Sum of electronic and thermal Enthalpies -464.062302 Eh
Sum of electronic and thermal Free Energies -464.117865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 0.5351 -1.6325 1.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0398 -62.0304 -67.7037 0.4402 -2.5551 2.4323

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