GENERAL INFO

Title: 000086285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53677
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: -582.050879487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -0.7065 0.5175 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4180 -79.9482 -78.9429 -4.8604 4.6766 -1.6123

JOB |

Energies

Energy Value Units
SCF Done: -582.050879883 Eh
Zero-point correction 0.309883 Eh
Thermal correction to Energy 0.326189 Eh
Thermal correction to Enthalpy 0.327134 Eh
Thermal correction to Gibbs Free Energy 0.264279 Eh
Sum of electronic and zero-point Energies -581.740997 Eh
Sum of electronic and thermal Energies -581.724691 Eh
Sum of electronic and thermal Enthalpies -581.723746 Eh
Sum of electronic and thermal Free Energies -581.786600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 1.1384 0.4144 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8495 -82.1359 -79.6460 -8.3262 -4.2956 0.7743

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