GENERAL INFO

Title: 000170833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101985
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: -466.433285735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5375 -2.1588 0.2021 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0438 -77.0943 -67.4908 0.7894 0.8783 -0.8729

JOB |

Energies

Energy Value Units
SCF Done: -466.433350992 Eh
Zero-point correction 0.258142 Eh
Thermal correction to Energy 0.270366 Eh
Thermal correction to Enthalpy 0.271310 Eh
Thermal correction to Gibbs Free Energy 0.220778 Eh
Sum of electronic and zero-point Energies -466.175209 Eh
Sum of electronic and thermal Energies -466.162985 Eh
Sum of electronic and thermal Enthalpies -466.162041 Eh
Sum of electronic and thermal Free Energies -466.212573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5353 -2.0996 0.5432 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0706 -75.2071 -69.1648 -0.3783 1.1770 3.7936

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