GENERAL INFO

Title: 000139438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.263300888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4180 -0.7062 1.1885 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9024 -66.0867 -66.9899 3.2941 -4.6301 0.9645

JOB |

Energies

Energy Value Units
SCF Done: -465.263399787 Eh
Zero-point correction 0.237867 Eh
Thermal correction to Energy 0.248196 Eh
Thermal correction to Enthalpy 0.249140 Eh
Thermal correction to Gibbs Free Energy 0.202841 Eh
Sum of electronic and zero-point Energies -465.025533 Eh
Sum of electronic and thermal Energies -465.015204 Eh
Sum of electronic and thermal Enthalpies -465.014259 Eh
Sum of electronic and thermal Free Energies -465.060559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4356 0.7811 -1.0885 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4408 -66.2406 -66.7189 -3.7094 4.2240 0.9729

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