GENERAL INFO

Title: 000249211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153503
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: -654.816326543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 1.8466 0.4771 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4748 -89.6492 -83.4991 -11.3324 -0.7205 5.7141

JOB |

Energies

Energy Value Units
SCF Done: -654.816215580 Eh
Zero-point correction 0.271673 Eh
Thermal correction to Energy 0.287042 Eh
Thermal correction to Enthalpy 0.287986 Eh
Thermal correction to Gibbs Free Energy 0.226654 Eh
Sum of electronic and zero-point Energies -654.544542 Eh
Sum of electronic and thermal Energies -654.529174 Eh
Sum of electronic and thermal Enthalpies -654.528230 Eh
Sum of electronic and thermal Free Energies -654.589561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5286 -2.0741 0.9186 3.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3927 -92.3607 -83.5951 -10.5652 3.1193 -3.1607

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