GENERAL INFO

Title: 000298881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.817749376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0345 0.0764 -2.0684 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0810 -92.5426 -84.7486 -0.1000 1.7043 -7.0601

JOB |

Energies

Energy Value Units
SCF Done: -654.817687058 Eh
Zero-point correction 0.273510 Eh
Thermal correction to Energy 0.288394 Eh
Thermal correction to Enthalpy 0.289338 Eh
Thermal correction to Gibbs Free Energy 0.227462 Eh
Sum of electronic and zero-point Energies -654.544177 Eh
Sum of electronic and thermal Energies -654.529293 Eh
Sum of electronic and thermal Enthalpies -654.528349 Eh
Sum of electronic and thermal Free Energies -654.590225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 -1.1037 -1.6714 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2448 -83.2531 -93.9312 0.3409 -2.8805 5.5823

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