GENERAL INFO

Title: 000298879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.731890798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -1.4625 -0.3252 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9839 -100.1455 -95.6320 7.4710 2.9207 -5.8575

JOB |

Energies

Energy Value Units
SCF Done: -729.731922926 Eh
Zero-point correction 0.259900 Eh
Thermal correction to Energy 0.276294 Eh
Thermal correction to Enthalpy 0.277239 Eh
Thermal correction to Gibbs Free Energy 0.213679 Eh
Sum of electronic and zero-point Energies -729.472023 Eh
Sum of electronic and thermal Energies -729.455629 Eh
Sum of electronic and thermal Enthalpies -729.454684 Eh
Sum of electronic and thermal Free Energies -729.518244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9690 1.4870 0.0390 1.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4638 -102.4150 -93.5203 -7.9715 -1.4999 -4.4200

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