GENERAL INFO

Title: 000144493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77171
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: -505.662181933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6928 -1.7005 0.6735 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4045 -75.3861 -76.8494 5.9669 -3.4595 0.6076

JOB |

Energies

Energy Value Units
SCF Done: -505.662179571 Eh
Zero-point correction 0.284782 Eh
Thermal correction to Energy 0.298649 Eh
Thermal correction to Enthalpy 0.299593 Eh
Thermal correction to Gibbs Free Energy 0.245149 Eh
Sum of electronic and zero-point Energies -505.377398 Eh
Sum of electronic and thermal Energies -505.363531 Eh
Sum of electronic and thermal Enthalpies -505.362587 Eh
Sum of electronic and thermal Free Energies -505.417031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6582 1.6673 0.7818 1.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1778 -75.7405 -76.9578 5.7437 3.8383 -0.6686

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