GENERAL INFO

Title: 000008167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5496
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: -621.305313517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4487 1.6803 -0.0124 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2833 -93.4172 -86.5192 -14.2350 0.0891 0.0855

JOB |

Energies

Energy Value Units
SCF Done: -621.305314306 Eh
Zero-point correction 0.338407 Eh
Thermal correction to Energy 0.356304 Eh
Thermal correction to Enthalpy 0.357248 Eh
Thermal correction to Gibbs Free Energy 0.289455 Eh
Sum of electronic and zero-point Energies -620.966907 Eh
Sum of electronic and thermal Energies -620.949011 Eh
Sum of electronic and thermal Enthalpies -620.948066 Eh
Sum of electronic and thermal Free Energies -621.015859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4439 -1.6846 0.0018 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4940 -93.5472 -86.5185 14.4376 0.0004 0.0091

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