GENERAL INFO

Title: 000109331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85395
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: -466.455407405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3092 0.5524 1.3176 3.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4594 -68.3054 -68.1859 3.3511 4.5450 -0.9918

JOB |

Energies

Energy Value Units
SCF Done: -466.455380989 Eh
Zero-point correction 0.257750 Eh
Thermal correction to Energy 0.270367 Eh
Thermal correction to Enthalpy 0.271311 Eh
Thermal correction to Gibbs Free Energy 0.218949 Eh
Sum of electronic and zero-point Energies -466.197631 Eh
Sum of electronic and thermal Energies -466.185014 Eh
Sum of electronic and thermal Enthalpies -466.184070 Eh
Sum of electronic and thermal Free Energies -466.236432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3121 0.6327 1.2731 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8713 -68.5187 -68.0316 3.8609 4.3707 -1.0843

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