GENERAL INFO

Title: 000287439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.870303153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8500 1.3844 -1.0558 1.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3578 -83.8940 -81.4029 3.3565 -1.4331 3.1604

JOB |

Energies

Energy Value Units
SCF Done: -580.870300564 Eh
Zero-point correction 0.291900 Eh
Thermal correction to Energy 0.306264 Eh
Thermal correction to Enthalpy 0.307208 Eh
Thermal correction to Gibbs Free Energy 0.250012 Eh
Sum of electronic and zero-point Energies -580.578401 Eh
Sum of electronic and thermal Energies -580.564036 Eh
Sum of electronic and thermal Enthalpies -580.563092 Eh
Sum of electronic and thermal Free Energies -580.620288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8643 -0.0317 -1.7339 1.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4801 -79.2221 -86.1435 1.2460 3.6592 -0.4189

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