GENERAL INFO

Title: 000090778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1
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: -506.880082752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 2.0807 -1.7458 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6186 -79.1962 -79.3791 -8.8151 7.7904 3.0194

JOB |

Energies

Energy Value Units
SCF Done: -506.879987126 Eh
Zero-point correction 0.304604 Eh
Thermal correction to Energy 0.319920 Eh
Thermal correction to Enthalpy 0.320864 Eh
Thermal correction to Gibbs Free Energy 0.261670 Eh
Sum of electronic and zero-point Energies -506.575383 Eh
Sum of electronic and thermal Energies -506.560067 Eh
Sum of electronic and thermal Enthalpies -506.559123 Eh
Sum of electronic and thermal Free Energies -506.618317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7736 1.7035 -2.1083 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9394 -77.9107 -80.7093 -7.2399 9.5481 2.7492

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