GENERAL INFO

Title: 000122977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91673
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: -541.600597098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2780 5.0842 0.8953 5.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5496 -81.4697 -72.1912 -13.5671 -1.7495 -1.1507

JOB |

Energies

Energy Value Units
SCF Done: -541.600595284 Eh
Zero-point correction 0.263322 Eh
Thermal correction to Energy 0.276869 Eh
Thermal correction to Enthalpy 0.277814 Eh
Thermal correction to Gibbs Free Energy 0.221541 Eh
Sum of electronic and zero-point Energies -541.337273 Eh
Sum of electronic and thermal Energies -541.323726 Eh
Sum of electronic and thermal Enthalpies -541.322782 Eh
Sum of electronic and thermal Free Energies -541.379055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 -5.1176 -0.8957 5.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0664 -82.6759 -72.2292 14.0665 1.8424 -1.3675

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