GENERAL INFO

Title: 000230997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140430
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: -504.491350583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1477 0.3808 2.8091 3.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6305 -73.5518 -75.3025 -0.0867 -12.4851 -0.1816

JOB |

Energies

Energy Value Units
SCF Done: -504.491211090 Eh
Zero-point correction 0.263249 Eh
Thermal correction to Energy 0.276659 Eh
Thermal correction to Enthalpy 0.277603 Eh
Thermal correction to Gibbs Free Energy 0.220755 Eh
Sum of electronic and zero-point Energies -504.227962 Eh
Sum of electronic and thermal Energies -504.214552 Eh
Sum of electronic and thermal Enthalpies -504.213608 Eh
Sum of electronic and thermal Free Energies -504.270456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9998 -1.8113 2.2518 3.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3277 -74.7345 -75.5365 8.8733 -8.7290 1.5189

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