GENERAL INFO

Title: 000029865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21162
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: -582.058736396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0772 0.7623 1.1885 1.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5747 -82.9250 -86.5376 -1.5307 0.6744 -2.2483

JOB |

Energies

Energy Value Units
SCF Done: -582.058716341 Eh
Zero-point correction 0.310556 Eh
Thermal correction to Energy 0.327343 Eh
Thermal correction to Enthalpy 0.328287 Eh
Thermal correction to Gibbs Free Energy 0.263761 Eh
Sum of electronic and zero-point Energies -581.748161 Eh
Sum of electronic and thermal Energies -581.731374 Eh
Sum of electronic and thermal Enthalpies -581.730430 Eh
Sum of electronic and thermal Free Energies -581.794955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1050 0.7562 -1.1902 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6257 -82.8258 -86.6146 1.6118 0.6037 2.2410

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