GENERAL INFO

Title: 000192578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.374948001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4879 -0.1145 -0.1221 2.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6787 -76.3239 -70.2374 9.8730 -0.5062 2.0357

JOB |

Energies

Energy Value Units
SCF Done: -540.374937184 Eh
Zero-point correction 0.239133 Eh
Thermal correction to Energy 0.252165 Eh
Thermal correction to Enthalpy 0.253109 Eh
Thermal correction to Gibbs Free Energy 0.200210 Eh
Sum of electronic and zero-point Energies -540.135804 Eh
Sum of electronic and thermal Energies -540.122772 Eh
Sum of electronic and thermal Enthalpies -540.121828 Eh
Sum of electronic and thermal Free Energies -540.174728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4888 0.1316 -0.0792 2.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0711 -76.4286 -70.2815 9.9033 0.9341 -2.2439

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