GENERAL INFO

Title: 000240204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152648
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: -654.762001989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2824 3.0580 0.4484 4.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1154 -87.7991 -86.4725 4.7766 1.8774 1.4535

JOB |

Energies

Energy Value Units
SCF Done: -654.762026606 Eh
Zero-point correction 0.271752 Eh
Thermal correction to Energy 0.286184 Eh
Thermal correction to Enthalpy 0.287128 Eh
Thermal correction to Gibbs Free Energy 0.232243 Eh
Sum of electronic and zero-point Energies -654.490275 Eh
Sum of electronic and thermal Energies -654.475843 Eh
Sum of electronic and thermal Enthalpies -654.474899 Eh
Sum of electronic and thermal Free Energies -654.529783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0732 -3.2950 -0.1572 4.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2730 -88.3554 -86.6396 4.7201 -1.7251 -2.0244

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