GENERAL INFO

Title: 000221289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.030984091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5596 0.0561 -2.1148 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9201 -82.4957 -82.8134 -4.8180 3.8618 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -582.030983258 Eh
Zero-point correction 0.312540 Eh
Thermal correction to Energy 0.328221 Eh
Thermal correction to Enthalpy 0.329166 Eh
Thermal correction to Gibbs Free Energy 0.269809 Eh
Sum of electronic and zero-point Energies -581.718443 Eh
Sum of electronic and thermal Energies -581.702762 Eh
Sum of electronic and thermal Enthalpies -581.701818 Eh
Sum of electronic and thermal Free Energies -581.761174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5416 -0.0152 -2.1290 2.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1695 -82.1405 -82.9073 -4.6098 -3.8495 0.0676

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