GENERAL INFO

Title: 000110999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88711
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: -621.308614756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5107 -0.5445 -1.7024 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2367 -86.3443 -94.4960 -3.0611 1.9550 -2.7341

JOB |

Energies

Energy Value Units
SCF Done: -621.308616269 Eh
Zero-point correction 0.337770 Eh
Thermal correction to Energy 0.355599 Eh
Thermal correction to Enthalpy 0.356543 Eh
Thermal correction to Gibbs Free Energy 0.290666 Eh
Sum of electronic and zero-point Energies -620.970846 Eh
Sum of electronic and thermal Energies -620.953017 Eh
Sum of electronic and thermal Enthalpies -620.952073 Eh
Sum of electronic and thermal Free Energies -621.017950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4922 -0.5207 -1.7153 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3788 -86.1258 -94.6847 -3.1724 1.8296 -2.6450

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