GENERAL INFO

Title: 000105687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86667
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: -653.561364690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8237 0.0240 0.1935 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3137 -74.4603 -87.1783 -11.4264 -0.2743 -1.1157

JOB |

Energies

Energy Value Units
SCF Done: -653.561348526 Eh
Zero-point correction 0.248487 Eh
Thermal correction to Energy 0.264015 Eh
Thermal correction to Enthalpy 0.264959 Eh
Thermal correction to Gibbs Free Energy 0.205902 Eh
Sum of electronic and zero-point Energies -653.312861 Eh
Sum of electronic and thermal Energies -653.297333 Eh
Sum of electronic and thermal Enthalpies -653.296389 Eh
Sum of electronic and thermal Free Energies -653.355446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8238 0.1054 0.1587 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7393 -73.5796 -87.3541 -11.1838 -0.7215 -0.0443

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