GENERAL INFO

Title: 000076864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48487
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: -805.822989102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1457 -6.2464 -0.3192 6.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8656 -120.9361 -107.3592 0.8664 3.4879 -2.8796

JOB |

Energies

Energy Value Units
SCF Done: -805.822948297 Eh
Zero-point correction 0.272382 Eh
Thermal correction to Energy 0.289523 Eh
Thermal correction to Enthalpy 0.290467 Eh
Thermal correction to Gibbs Free Energy 0.226377 Eh
Sum of electronic and zero-point Energies -805.550566 Eh
Sum of electronic and thermal Energies -805.533425 Eh
Sum of electronic and thermal Enthalpies -805.532481 Eh
Sum of electronic and thermal Free Energies -805.596571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -6.2367 -0.4925 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9244 -121.0347 -106.9126 -3.4922 3.1158 0.8842

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