GENERAL INFO

Title: 000088999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.412598234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8238 -2.5866 -1.2034 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9084 -74.1291 -67.2038 -15.2389 -5.8960 -1.1857

JOB |

Energies

Energy Value Units
SCF Done: -466.412613553 Eh
Zero-point correction 0.254370 Eh
Thermal correction to Energy 0.268633 Eh
Thermal correction to Enthalpy 0.269577 Eh
Thermal correction to Gibbs Free Energy 0.210574 Eh
Sum of electronic and zero-point Energies -466.158244 Eh
Sum of electronic and thermal Energies -466.143980 Eh
Sum of electronic and thermal Enthalpies -466.143036 Eh
Sum of electronic and thermal Free Energies -466.202039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7489 -2.6165 1.1875 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0271 -75.1143 -67.0292 15.2628 -5.7498 1.1383

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