GENERAL INFO

Title: 000267150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165361
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: -653.543311943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -3.2027 -2.1439 3.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4447 -87.2843 -84.7299 -1.9463 1.7621 -4.3292

JOB |

Energies

Energy Value Units
SCF Done: -653.543425135 Eh
Zero-point correction 0.249687 Eh
Thermal correction to Energy 0.263836 Eh
Thermal correction to Enthalpy 0.264780 Eh
Thermal correction to Gibbs Free Energy 0.207189 Eh
Sum of electronic and zero-point Energies -653.293738 Eh
Sum of electronic and thermal Energies -653.279589 Eh
Sum of electronic and thermal Enthalpies -653.278645 Eh
Sum of electronic and thermal Free Energies -653.336237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1334 3.0641 -2.3415 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0598 -87.6822 -85.3561 -1.5442 -1.1312 4.4757

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