GENERAL INFO

Title: 000268576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.573218365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 -1.3838 -0.6665 2.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7751 -72.9987 -85.4252 -17.9771 2.2620 -5.9017

JOB |

Energies

Energy Value Units
SCF Done: -653.573199620 Eh
Zero-point correction 0.249223 Eh
Thermal correction to Energy 0.264123 Eh
Thermal correction to Enthalpy 0.265067 Eh
Thermal correction to Gibbs Free Energy 0.207173 Eh
Sum of electronic and zero-point Energies -653.323976 Eh
Sum of electronic and thermal Energies -653.309076 Eh
Sum of electronic and thermal Enthalpies -653.308132 Eh
Sum of electronic and thermal Free Energies -653.366026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2709 1.2279 -0.7549 2.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8303 -70.4159 -86.4812 -17.1991 -0.4371 4.2226

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