GENERAL INFO

Title: 000008187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.658450538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 -2.7544 -0.1866 2.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9878 -78.9183 -73.6049 -16.4540 0.2189 1.1729

JOB |

Energies

Energy Value Units
SCF Done: -505.658430545 Eh
Zero-point correction 0.282518 Eh
Thermal correction to Energy 0.298022 Eh
Thermal correction to Enthalpy 0.298966 Eh
Thermal correction to Gibbs Free Energy 0.237041 Eh
Sum of electronic and zero-point Energies -505.375912 Eh
Sum of electronic and thermal Energies -505.360409 Eh
Sum of electronic and thermal Enthalpies -505.359464 Eh
Sum of electronic and thermal Free Energies -505.421390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6998 -2.7614 -0.0919 2.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8719 -78.9735 -73.6896 -16.4422 0.7384 1.3059

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