GENERAL INFO

Title: 000115629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108824
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: -653.591318350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3869 -1.6471 0.3250 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0278 -88.0456 -79.7142 7.0663 -2.0349 -0.0906

JOB |

Energies

Energy Value Units
SCF Done: -653.591320421 Eh
Zero-point correction 0.249347 Eh
Thermal correction to Energy 0.264147 Eh
Thermal correction to Enthalpy 0.265091 Eh
Thermal correction to Gibbs Free Energy 0.207000 Eh
Sum of electronic and zero-point Energies -653.341974 Eh
Sum of electronic and thermal Energies -653.327174 Eh
Sum of electronic and thermal Enthalpies -653.326229 Eh
Sum of electronic and thermal Free Energies -653.384321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4065 0.5329 -1.5750 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5921 -82.1401 -85.8027 -1.8790 7.1214 3.4503

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