GENERAL INFO

Title: 000185616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.438427198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9498 -2.9838 0.8832 3.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8064 -75.5520 -68.2071 8.7010 -2.2778 1.6944

JOB |

Energies

Energy Value Units
SCF Done: -466.438414948 Eh
Zero-point correction 0.259005 Eh
Thermal correction to Energy 0.270994 Eh
Thermal correction to Enthalpy 0.271938 Eh
Thermal correction to Gibbs Free Energy 0.220565 Eh
Sum of electronic and zero-point Energies -466.179410 Eh
Sum of electronic and thermal Energies -466.167421 Eh
Sum of electronic and thermal Enthalpies -466.166477 Eh
Sum of electronic and thermal Free Energies -466.217850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8494 2.9673 1.0283 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2767 -75.9329 -68.5303 8.5175 2.6945 -2.3449

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