GENERAL INFO

Title: 000283670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178127
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: -653.553941984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2831 -3.2611 -1.7685 3.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0164 -84.5464 -83.8133 -1.8420 4.7862 -3.5257

JOB |

Energies

Energy Value Units
SCF Done: -653.553993294 Eh
Zero-point correction 0.248952 Eh
Thermal correction to Energy 0.263673 Eh
Thermal correction to Enthalpy 0.264617 Eh
Thermal correction to Gibbs Free Energy 0.206689 Eh
Sum of electronic and zero-point Energies -653.305042 Eh
Sum of electronic and thermal Energies -653.290321 Eh
Sum of electronic and thermal Enthalpies -653.289376 Eh
Sum of electronic and thermal Free Energies -653.347305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2655 -3.5601 1.0471 3.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6764 -86.1170 -82.6749 0.8403 5.1299 2.9066

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