GENERAL INFO

Title: 000107066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.300924278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 -0.6183 -1.3941 1.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3767 -87.1865 -90.5225 1.0348 9.1393 -3.3236

JOB |

Energies

Energy Value Units
SCF Done: -621.300976878 Eh
Zero-point correction 0.337498 Eh
Thermal correction to Energy 0.355808 Eh
Thermal correction to Enthalpy 0.356752 Eh
Thermal correction to Gibbs Free Energy 0.289205 Eh
Sum of electronic and zero-point Energies -620.963479 Eh
Sum of electronic and thermal Energies -620.945169 Eh
Sum of electronic and thermal Enthalpies -620.944225 Eh
Sum of electronic and thermal Free Energies -621.011772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1507 0.6212 -1.4651 1.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4051 -87.1276 -91.6978 0.8269 -9.3327 3.3747

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