GENERAL INFO

Title: 000092793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59729
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: -466.429624794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1664 0.8005 -0.4786 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4487 -69.8152 -68.3524 3.0060 -3.0996 0.7770

JOB |

Energies

Energy Value Units
SCF Done: -466.429619728 Eh
Zero-point correction 0.257335 Eh
Thermal correction to Energy 0.270334 Eh
Thermal correction to Enthalpy 0.271278 Eh
Thermal correction to Gibbs Free Energy 0.218452 Eh
Sum of electronic and zero-point Energies -466.172284 Eh
Sum of electronic and thermal Energies -466.159286 Eh
Sum of electronic and thermal Enthalpies -466.158342 Eh
Sum of electronic and thermal Free Energies -466.211167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1716 0.8068 0.4434 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4326 -69.8174 -68.2619 -3.0554 -2.9928 -0.6936

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