GENERAL INFO

Title: 000236449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.537040393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2757 1.5162 1.8217 2.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5752 -78.2148 -77.9194 -0.5616 -3.7191 1.4133

JOB |

Energies

Energy Value Units
SCF Done: -579.537090534 Eh
Zero-point correction 0.262668 Eh
Thermal correction to Energy 0.278697 Eh
Thermal correction to Enthalpy 0.279641 Eh
Thermal correction to Gibbs Free Energy 0.216542 Eh
Sum of electronic and zero-point Energies -579.274422 Eh
Sum of electronic and thermal Energies -579.258394 Eh
Sum of electronic and thermal Enthalpies -579.257449 Eh
Sum of electronic and thermal Free Energies -579.320548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6787 0.0626 2.1038 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5528 -77.0892 -79.3899 0.0298 0.1292 -3.4937

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