GENERAL INFO

Title: 000095959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64691
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: -582.028519718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8688 0.5101 1.3753 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9576 -85.2646 -81.7507 -0.9147 -1.5950 0.1483

JOB |

Energies

Energy Value Units
SCF Done: -582.028518988 Eh
Zero-point correction 0.312455 Eh
Thermal correction to Energy 0.328028 Eh
Thermal correction to Enthalpy 0.328973 Eh
Thermal correction to Gibbs Free Energy 0.269578 Eh
Sum of electronic and zero-point Energies -581.716064 Eh
Sum of electronic and thermal Energies -581.700491 Eh
Sum of electronic and thermal Enthalpies -581.699546 Eh
Sum of electronic and thermal Free Energies -581.758941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8707 -0.6335 -1.3211 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9798 -85.2405 -81.7477 1.1368 1.4630 0.4515

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