GENERAL INFO

Title: 000161528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.583525560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5867 0.2570 1.6688 1.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5249 -73.0597 -78.9137 2.7038 -2.6740 -0.9557

JOB |

Energies

Energy Value Units
SCF Done: -541.583520447 Eh
Zero-point correction 0.259105 Eh
Thermal correction to Energy 0.273594 Eh
Thermal correction to Enthalpy 0.274539 Eh
Thermal correction to Gibbs Free Energy 0.215751 Eh
Sum of electronic and zero-point Energies -541.324416 Eh
Sum of electronic and thermal Energies -541.309926 Eh
Sum of electronic and thermal Enthalpies -541.308982 Eh
Sum of electronic and thermal Free Energies -541.367770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5545 0.5185 -1.6181 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7540 -73.2253 -78.3198 -3.9115 1.4540 1.5592

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