GENERAL INFO

Title: 000290513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.480856587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7236 0.0361 0.8390 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3054 -68.3253 -76.9633 -1.7658 0.9959 -0.5526

JOB |

Energies

Energy Value Units
SCF Done: -504.480861126 Eh
Zero-point correction 0.261317 Eh
Thermal correction to Energy 0.275631 Eh
Thermal correction to Enthalpy 0.276575 Eh
Thermal correction to Gibbs Free Energy 0.221430 Eh
Sum of electronic and zero-point Energies -504.219544 Eh
Sum of electronic and thermal Energies -504.205230 Eh
Sum of electronic and thermal Enthalpies -504.204286 Eh
Sum of electronic and thermal Free Energies -504.259431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7086 0.0097 0.8522 1.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1508 -68.4843 -77.0229 -1.9653 0.9873 -0.5161

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