GENERAL INFO

Title: 000226912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143630
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: -582.055061285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8430 -0.4166 1.7809 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4158 -81.4149 -87.6455 -1.0481 -2.3905 2.0040

JOB |

Energies

Energy Value Units
SCF Done: -582.055050773 Eh
Zero-point correction 0.310469 Eh
Thermal correction to Energy 0.327607 Eh
Thermal correction to Enthalpy 0.328552 Eh
Thermal correction to Gibbs Free Energy 0.262836 Eh
Sum of electronic and zero-point Energies -581.744582 Eh
Sum of electronic and thermal Energies -581.727443 Eh
Sum of electronic and thermal Enthalpies -581.726499 Eh
Sum of electronic and thermal Free Energies -581.792215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8185 0.3894 -1.7983 2.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4174 -81.3336 -87.7441 1.1745 2.2090 1.9367

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