GENERAL INFO

Title: 000133433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.583842516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5129 -3.6630 0.4443 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2360 -81.4685 -87.1231 -8.8569 -0.8814 0.6462

JOB |

Energies

Energy Value Units
SCF Done: -653.583912809 Eh
Zero-point correction 0.247463 Eh
Thermal correction to Energy 0.262910 Eh
Thermal correction to Enthalpy 0.263854 Eh
Thermal correction to Gibbs Free Energy 0.206203 Eh
Sum of electronic and zero-point Energies -653.336450 Eh
Sum of electronic and thermal Energies -653.321003 Eh
Sum of electronic and thermal Enthalpies -653.320059 Eh
Sum of electronic and thermal Free Energies -653.377710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2679 -3.8893 0.3845 5.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2952 -82.8123 -87.0965 -8.8880 -1.0735 0.5882

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