GENERAL INFO

Title: 000092563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59905
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: -504.493823570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 -0.9518 -1.3173 1.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5523 -73.9444 -74.6196 3.9841 6.2159 -0.0449

JOB |

Energies

Energy Value Units
SCF Done: -504.493825491 Eh
Zero-point correction 0.268562 Eh
Thermal correction to Energy 0.279207 Eh
Thermal correction to Enthalpy 0.280151 Eh
Thermal correction to Gibbs Free Energy 0.232708 Eh
Sum of electronic and zero-point Energies -504.225263 Eh
Sum of electronic and thermal Energies -504.214619 Eh
Sum of electronic and thermal Enthalpies -504.213675 Eh
Sum of electronic and thermal Free Energies -504.261117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 -0.9581 1.3120 1.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5422 -74.0169 -74.6137 -3.9427 6.1358 0.1019

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