GENERAL INFO

Title: 000229656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141425
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: -504.477660348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0471 3.0623 0.5491 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7779 -76.7607 -76.5424 12.7242 1.1719 -0.6935

JOB |

Energies

Energy Value Units
SCF Done: -504.477659692 Eh
Zero-point correction 0.260150 Eh
Thermal correction to Energy 0.275304 Eh
Thermal correction to Enthalpy 0.276249 Eh
Thermal correction to Gibbs Free Energy 0.216432 Eh
Sum of electronic and zero-point Energies -504.217510 Eh
Sum of electronic and thermal Energies -504.202355 Eh
Sum of electronic and thermal Enthalpies -504.201411 Eh
Sum of electronic and thermal Free Energies -504.261228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 3.1273 -0.5640 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8331 -77.6819 -76.5102 -13.1293 1.2609 0.6065

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