GENERAL INFO

Title: 000260945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158761
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: -654.769640444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7866 2.2389 -0.9877 2.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2170 -84.8946 -88.4976 6.0668 4.2945 -2.1099

JOB |

Energies

Energy Value Units
SCF Done: -654.769605019 Eh
Zero-point correction 0.273082 Eh
Thermal correction to Energy 0.288007 Eh
Thermal correction to Enthalpy 0.288951 Eh
Thermal correction to Gibbs Free Energy 0.229531 Eh
Sum of electronic and zero-point Energies -654.496523 Eh
Sum of electronic and thermal Energies -654.481598 Eh
Sum of electronic and thermal Enthalpies -654.480654 Eh
Sum of electronic and thermal Free Energies -654.540074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7176 -1.6750 1.8126 2.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6947 -86.7185 -87.9913 -1.4034 -6.8038 -2.7071

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