GENERAL INFO

Title: 000104476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109178
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: -466.410319516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1243 -0.6250 0.7014 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4914 -67.0201 -68.9849 -3.8729 2.4948 1.8336

JOB |

Energies

Energy Value Units
SCF Done: -466.410321290 Eh
Zero-point correction 0.259462 Eh
Thermal correction to Energy 0.270986 Eh
Thermal correction to Enthalpy 0.271930 Eh
Thermal correction to Gibbs Free Energy 0.223263 Eh
Sum of electronic and zero-point Energies -466.150859 Eh
Sum of electronic and thermal Energies -466.139336 Eh
Sum of electronic and thermal Enthalpies -466.138392 Eh
Sum of electronic and thermal Free Energies -466.187059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0737 0.6960 -0.7802 2.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7021 -67.2687 -69.1750 4.1915 -2.7474 2.0309

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