GENERAL INFO

Title: 000227861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142844
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: -582.056136997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 0.0023 1.6691 1.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9293 -80.3875 -88.0800 0.0070 -4.7619 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -582.056129818 Eh
Zero-point correction 0.310609 Eh
Thermal correction to Energy 0.327871 Eh
Thermal correction to Enthalpy 0.328815 Eh
Thermal correction to Gibbs Free Energy 0.262310 Eh
Sum of electronic and zero-point Energies -581.745521 Eh
Sum of electronic and thermal Energies -581.728259 Eh
Sum of electronic and thermal Enthalpies -581.727314 Eh
Sum of electronic and thermal Free Energies -581.793820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9020 0.0052 -1.6768 1.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9516 -80.3876 -88.2135 -0.0202 4.7589 0.0149

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