GENERAL INFO

Title: 000181692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 3
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: -805.822733839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 -6.2350 -0.2571 6.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5910 -120.9115 -106.8865 3.4241 3.7527 -2.4637

JOB |

Energies

Energy Value Units
SCF Done: -805.822669594 Eh
Zero-point correction 0.272659 Eh
Thermal correction to Energy 0.289943 Eh
Thermal correction to Enthalpy 0.290887 Eh
Thermal correction to Gibbs Free Energy 0.225150 Eh
Sum of electronic and zero-point Energies -805.550011 Eh
Sum of electronic and thermal Energies -805.532726 Eh
Sum of electronic and thermal Enthalpies -805.531782 Eh
Sum of electronic and thermal Free Energies -805.597519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3018 -6.2267 -0.2987 6.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9846 -120.8818 -106.5614 -6.1591 3.4013 1.0364

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