GENERAL INFO

Title: 000118499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108579
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: -653.562095612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0848 2.0283 0.8765 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8330 -74.2217 -89.3750 -3.9344 10.8898 -3.3908

JOB |

Energies

Energy Value Units
SCF Done: -653.562101619 Eh
Zero-point correction 0.249093 Eh
Thermal correction to Energy 0.264426 Eh
Thermal correction to Enthalpy 0.265370 Eh
Thermal correction to Gibbs Free Energy 0.205879 Eh
Sum of electronic and zero-point Energies -653.313009 Eh
Sum of electronic and thermal Energies -653.297676 Eh
Sum of electronic and thermal Enthalpies -653.296731 Eh
Sum of electronic and thermal Free Energies -653.356222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0447 2.0719 0.8213 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8777 -74.1382 -89.2576 -4.1279 11.0511 -4.2112

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