GENERAL INFO

Title: 000236748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136149
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: -653.595418502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4741 0.4109 1.6639 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8708 -80.4178 -100.8103 5.5783 15.3733 -3.5441

JOB |

Energies

Energy Value Units
SCF Done: -653.595319306 Eh
Zero-point correction 0.251429 Eh
Thermal correction to Energy 0.265225 Eh
Thermal correction to Enthalpy 0.266170 Eh
Thermal correction to Gibbs Free Energy 0.208834 Eh
Sum of electronic and zero-point Energies -653.343891 Eh
Sum of electronic and thermal Energies -653.330094 Eh
Sum of electronic and thermal Enthalpies -653.329150 Eh
Sum of electronic and thermal Free Energies -653.386485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6899 -1.4499 0.3907 2.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0101 -94.3120 -82.1317 18.4578 -4.6629 4.9388

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