GENERAL INFO

Title: 000111992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.188843147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9021 1.2519 -1.0506 1.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2959 -73.5648 -72.8489 -4.1688 3.9396 1.2214

JOB |

Energies

Energy Value Units
SCF Done: -539.188824931 Eh
Zero-point correction 0.219504 Eh
Thermal correction to Energy 0.230525 Eh
Thermal correction to Enthalpy 0.231469 Eh
Thermal correction to Gibbs Free Energy 0.181696 Eh
Sum of electronic and zero-point Energies -538.969321 Eh
Sum of electronic and thermal Energies -538.958300 Eh
Sum of electronic and thermal Enthalpies -538.957356 Eh
Sum of electronic and thermal Free Energies -539.007129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8968 -1.5897 0.3927 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3346 -74.4677 -71.9388 5.3798 -2.0341 0.3785

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