GENERAL INFO

Title: 000143696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.060789911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4461 0.7680 -0.9876 1.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7559 -79.5199 -86.0855 -0.9181 -1.5484 1.7580

JOB |

Energies

Energy Value Units
SCF Done: -582.060784849 Eh
Zero-point correction 0.310445 Eh
Thermal correction to Energy 0.327431 Eh
Thermal correction to Enthalpy 0.328375 Eh
Thermal correction to Gibbs Free Energy 0.262299 Eh
Sum of electronic and zero-point Energies -581.750340 Eh
Sum of electronic and thermal Energies -581.733354 Eh
Sum of electronic and thermal Enthalpies -581.732410 Eh
Sum of electronic and thermal Free Energies -581.798486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4496 0.7859 -0.9718 1.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6824 -79.5974 -86.0361 -0.8189 -1.6390 1.9124

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