GENERAL INFO

Title: 000017100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11957
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: -466.436327075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5025 -0.2993 1.1426 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8549 -68.1453 -71.4373 -0.9687 0.1846 -0.1951

JOB |

Energies

Energy Value Units
SCF Done: -466.436326707 Eh
Zero-point correction 0.256676 Eh
Thermal correction to Energy 0.269383 Eh
Thermal correction to Enthalpy 0.270327 Eh
Thermal correction to Gibbs Free Energy 0.218856 Eh
Sum of electronic and zero-point Energies -466.179650 Eh
Sum of electronic and thermal Energies -466.166944 Eh
Sum of electronic and thermal Enthalpies -466.166000 Eh
Sum of electronic and thermal Free Energies -466.217471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5041 -0.2807 -1.1452 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0692 -68.1770 -71.4291 0.9878 0.3187 0.2415

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