GENERAL INFO

Title: 000020046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15125
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: -466.427778192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 1.0137 -0.3137 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4186 -71.0466 -68.7482 3.9035 -0.5105 1.1768

JOB |

Energies

Energy Value Units
SCF Done: -466.427739401 Eh
Zero-point correction 0.255827 Eh
Thermal correction to Energy 0.268966 Eh
Thermal correction to Enthalpy 0.269910 Eh
Thermal correction to Gibbs Free Energy 0.215961 Eh
Sum of electronic and zero-point Energies -466.171912 Eh
Sum of electronic and thermal Energies -466.158774 Eh
Sum of electronic and thermal Enthalpies -466.157829 Eh
Sum of electronic and thermal Free Energies -466.211779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2816 -0.9990 0.2339 1.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2943 -71.3428 -68.6113 -3.7320 0.1859 1.0622

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