GENERAL INFO

Title: 000089555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57985
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: -465.261396284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7685 1.8011 3.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9360 -71.7906 -69.0139 0.0000 0.0000 5.0167

JOB |

Energies

Energy Value Units
SCF Done: -465.261422218 Eh
Zero-point correction 0.237211 Eh
Thermal correction to Energy 0.248070 Eh
Thermal correction to Enthalpy 0.249014 Eh
Thermal correction to Gibbs Free Energy 0.202116 Eh
Sum of electronic and zero-point Energies -465.024211 Eh
Sum of electronic and thermal Energies -465.013352 Eh
Sum of electronic and thermal Enthalpies -465.012408 Eh
Sum of electronic and thermal Free Energies -465.059306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8407 1.6850 3.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9357 -72.2630 -68.6336 0.0000 0.0000 -4.9295

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