GENERAL INFO

Title: 000106711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86407
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: -542.784191896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7040 -1.6465 -0.4971 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1963 -81.8598 -76.1645 -7.4417 -3.0103 -2.5028

JOB |

Energies

Energy Value Units
SCF Done: -542.784204866 Eh
Zero-point correction 0.281980 Eh
Thermal correction to Energy 0.297392 Eh
Thermal correction to Enthalpy 0.298336 Eh
Thermal correction to Gibbs Free Energy 0.238503 Eh
Sum of electronic and zero-point Energies -542.502225 Eh
Sum of electronic and thermal Energies -542.486813 Eh
Sum of electronic and thermal Enthalpies -542.485869 Eh
Sum of electronic and thermal Free Energies -542.545702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7104 1.6891 -0.2892 2.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6254 -82.3341 -75.5978 -7.9180 2.1247 1.6502

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