GENERAL INFO

Title: 000117496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -583.201875388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 1.8115 -1.2056 2.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3291 -79.4096 -76.9812 0.2694 -2.6040 -0.6900

JOB |

Energies

Energy Value Units
SCF Done: -583.201870580 Eh
Zero-point correction 0.333105 Eh
Thermal correction to Energy 0.350458 Eh
Thermal correction to Enthalpy 0.351402 Eh
Thermal correction to Gibbs Free Energy 0.289764 Eh
Sum of electronic and zero-point Energies -582.868766 Eh
Sum of electronic and thermal Energies -582.851413 Eh
Sum of electronic and thermal Enthalpies -582.850468 Eh
Sum of electronic and thermal Free Energies -582.912106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3244 -1.7839 -1.2384 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2667 -79.5131 -77.0334 0.3004 2.7242 0.5705

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