GENERAL INFO

Title: 000240145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152695
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: -582.030674331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 -1.9659 -0.2702 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0536 -80.4119 -85.1000 0.2563 -1.2005 0.3491

JOB |

Energies

Energy Value Units
SCF Done: -582.030598022 Eh
Zero-point correction 0.311663 Eh
Thermal correction to Energy 0.327271 Eh
Thermal correction to Enthalpy 0.328216 Eh
Thermal correction to Gibbs Free Energy 0.269856 Eh
Sum of electronic and zero-point Energies -581.718935 Eh
Sum of electronic and thermal Energies -581.703327 Eh
Sum of electronic and thermal Enthalpies -581.702382 Eh
Sum of electronic and thermal Free Energies -581.760742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 -1.9908 -0.2321 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0755 -80.3333 -85.1455 0.2176 -1.1562 0.1920

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