GENERAL INFO

Title: 000117287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.488417842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1138 0.3020 2.6225 2.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2456 -71.7751 -77.5131 0.3406 -6.3249 0.6781

JOB |

Energies

Energy Value Units
SCF Done: -504.488457884 Eh
Zero-point correction 0.261791 Eh
Thermal correction to Energy 0.275159 Eh
Thermal correction to Enthalpy 0.276103 Eh
Thermal correction to Gibbs Free Energy 0.223473 Eh
Sum of electronic and zero-point Energies -504.226667 Eh
Sum of electronic and thermal Energies -504.213299 Eh
Sum of electronic and thermal Enthalpies -504.212355 Eh
Sum of electronic and thermal Free Energies -504.264985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0031 -0.4034 -2.6536 2.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4432 -71.7179 -78.4091 -0.2071 6.0686 0.7283

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