GENERAL INFO

Title: 000025812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.744541878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0960 0.0647 0.1753 1.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8385 -81.8874 -76.3851 7.1843 -1.6839 1.0276

JOB |

Energies

Energy Value Units
SCF Done: -580.744521853 Eh
Zero-point correction 0.286019 Eh
Thermal correction to Energy 0.303445 Eh
Thermal correction to Enthalpy 0.304389 Eh
Thermal correction to Gibbs Free Energy 0.237247 Eh
Sum of electronic and zero-point Energies -580.458503 Eh
Sum of electronic and thermal Energies -580.441077 Eh
Sum of electronic and thermal Enthalpies -580.440133 Eh
Sum of electronic and thermal Free Energies -580.507275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0932 -0.0192 0.2023 1.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9257 -81.6323 -76.7110 7.2381 1.7205 -1.6409

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