GENERAL INFO

Title: 000083946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.805273730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.6800 -1.6738 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3507 -66.6149 -81.5093 0.0271 -0.0097 -1.1516

JOB |

Energies

Energy Value Units
SCF Done: -542.805274326 Eh
Zero-point correction 0.282479 Eh
Thermal correction to Energy 0.297488 Eh
Thermal correction to Enthalpy 0.298432 Eh
Thermal correction to Gibbs Free Energy 0.239486 Eh
Sum of electronic and zero-point Energies -542.522795 Eh
Sum of electronic and thermal Energies -542.507786 Eh
Sum of electronic and thermal Enthalpies -542.506842 Eh
Sum of electronic and thermal Free Energies -542.565788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.6841 -1.6721 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3507 -66.6348 -81.5639 0.0270 0.0115 1.2183

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