GENERAL INFO

Title: 000095404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -503.312618432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8399 0.6515 -0.9811 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9891 -75.5418 -69.7981 -1.9412 3.0067 1.8867

JOB |

Energies

Energy Value Units
SCF Done: -503.312653403 Eh
Zero-point correction 0.240574 Eh
Thermal correction to Energy 0.253890 Eh
Thermal correction to Enthalpy 0.254834 Eh
Thermal correction to Gibbs Free Energy 0.197820 Eh
Sum of electronic and zero-point Energies -503.072079 Eh
Sum of electronic and thermal Energies -503.058763 Eh
Sum of electronic and thermal Enthalpies -503.057819 Eh
Sum of electronic and thermal Free Energies -503.114834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8167 -0.8848 0.8302 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4677 -76.1750 -69.2935 2.5285 -2.3230 0.3594

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