GENERAL INFO

Title: 000092002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60296
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: -466.431437524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3136 -1.1509 -1.3774 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1871 -68.1949 -70.4172 0.5671 1.2574 -2.0949

JOB |

Energies

Energy Value Units
SCF Done: -466.431452746 Eh
Zero-point correction 0.255996 Eh
Thermal correction to Energy 0.269179 Eh
Thermal correction to Enthalpy 0.270124 Eh
Thermal correction to Gibbs Free Energy 0.216792 Eh
Sum of electronic and zero-point Energies -466.175457 Eh
Sum of electronic and thermal Energies -466.162273 Eh
Sum of electronic and thermal Enthalpies -466.161329 Eh
Sum of electronic and thermal Free Energies -466.214661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3302 -0.3880 1.7494 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1823 -66.9197 -71.7259 0.0921 1.2596 0.2406

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