GENERAL INFO

Title: 000240397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146641
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: -653.607542554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0985 3.6486 -1.2541 4.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3238 -84.9639 -88.9274 -2.0727 1.5422 -0.6932

JOB |

Energies

Energy Value Units
SCF Done: -653.607502708 Eh
Zero-point correction 0.246253 Eh
Thermal correction to Energy 0.261895 Eh
Thermal correction to Enthalpy 0.262839 Eh
Thermal correction to Gibbs Free Energy 0.203737 Eh
Sum of electronic and zero-point Energies -653.361250 Eh
Sum of electronic and thermal Energies -653.345607 Eh
Sum of electronic and thermal Enthalpies -653.344663 Eh
Sum of electronic and thermal Free Energies -653.403766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2426 3.6725 -0.8769 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5466 -85.0227 -88.9328 -2.9164 1.0051 -0.4889

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