GENERAL INFO

Title: 000285826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.600916393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5197 -1.5773 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2226 -81.3218 -73.6445 -0.0002 0.0001 -2.2543

JOB |

Energies

Energy Value Units
SCF Done: -541.600912902 Eh
Zero-point correction 0.265937 Eh
Thermal correction to Energy 0.277619 Eh
Thermal correction to Enthalpy 0.278563 Eh
Thermal correction to Gibbs Free Energy 0.229423 Eh
Sum of electronic and zero-point Energies -541.334976 Eh
Sum of electronic and thermal Energies -541.323294 Eh
Sum of electronic and thermal Enthalpies -541.322350 Eh
Sum of electronic and thermal Free Energies -541.371490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5256 1.5642 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2226 -81.3035 -73.6425 0.0000 -0.0001 -2.2345

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