GENERAL INFO

Title: 000246867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151365
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: -504.428860465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 -0.1956 1.1985 1.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1860 -73.6363 -75.2024 -1.1804 -0.8125 1.7678

JOB |

Energies

Energy Value Units
SCF Done: -504.428858152 Eh
Zero-point correction 0.261932 Eh
Thermal correction to Energy 0.275311 Eh
Thermal correction to Enthalpy 0.276255 Eh
Thermal correction to Gibbs Free Energy 0.222417 Eh
Sum of electronic and zero-point Energies -504.166926 Eh
Sum of electronic and thermal Energies -504.153548 Eh
Sum of electronic and thermal Enthalpies -504.152603 Eh
Sum of electronic and thermal Free Energies -504.206441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8927 -0.1889 1.1850 1.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9908 -73.6000 -75.3420 -1.1391 -0.7615 1.6873

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