GENERAL INFO

Title: 000010886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6309
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: -582.055220511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8957 1.6816 -0.1947 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6953 -88.7285 -80.1894 -2.3221 0.2340 1.1734

JOB |

Energies

Energy Value Units
SCF Done: -582.055177053 Eh
Zero-point correction 0.310397 Eh
Thermal correction to Energy 0.326876 Eh
Thermal correction to Enthalpy 0.327821 Eh
Thermal correction to Gibbs Free Energy 0.263660 Eh
Sum of electronic and zero-point Energies -581.744780 Eh
Sum of electronic and thermal Energies -581.728301 Eh
Sum of electronic and thermal Enthalpies -581.727356 Eh
Sum of electronic and thermal Free Energies -581.791517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 -1.6964 0.0046 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6967 -88.9504 -80.0351 2.3058 0.0509 0.1323

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