GENERAL INFO

Title: 000007794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5837
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: -466.416402246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6145 0.4908 -0.9253 3.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4819 -68.0380 -68.0548 -1.6319 -4.1581 -1.5878

JOB |

Energies

Energy Value Units
SCF Done: -466.416419891 Eh
Zero-point correction 0.253829 Eh
Thermal correction to Energy 0.268228 Eh
Thermal correction to Enthalpy 0.269172 Eh
Thermal correction to Gibbs Free Energy 0.210953 Eh
Sum of electronic and zero-point Energies -466.162591 Eh
Sum of electronic and thermal Energies -466.148192 Eh
Sum of electronic and thermal Enthalpies -466.147248 Eh
Sum of electronic and thermal Free Energies -466.205467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6443 -0.4520 0.8222 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5412 -67.8774 -68.2268 2.0795 3.8806 -1.6561

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