GENERAL INFO

Title: 000148747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 3
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: -654.763393853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 2.5200 1.9046 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9191 -86.8918 -88.5492 -5.5401 -1.4576 -0.2314

JOB |

Energies

Energy Value Units
SCF Done: -654.763360553 Eh
Zero-point correction 0.273081 Eh
Thermal correction to Energy 0.287007 Eh
Thermal correction to Enthalpy 0.287951 Eh
Thermal correction to Gibbs Free Energy 0.231275 Eh
Sum of electronic and zero-point Energies -654.490279 Eh
Sum of electronic and thermal Energies -654.476353 Eh
Sum of electronic and thermal Enthalpies -654.475409 Eh
Sum of electronic and thermal Free Energies -654.532085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3901 2.5800 -1.7808 3.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6936 -89.4965 -88.2249 2.7103 -0.4821 0.7934

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