GENERAL INFO

Title: 000012140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6618
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: -805.796016619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7456 1.4841 -0.2118 1.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2815 -115.3506 -94.0924 1.0511 -3.3959 0.9217

JOB |

Energies

Energy Value Units
SCF Done: -805.796008278 Eh
Zero-point correction 0.274202 Eh
Thermal correction to Energy 0.290478 Eh
Thermal correction to Enthalpy 0.291423 Eh
Thermal correction to Gibbs Free Energy 0.227595 Eh
Sum of electronic and zero-point Energies -805.521806 Eh
Sum of electronic and thermal Energies -805.505530 Eh
Sum of electronic and thermal Enthalpies -805.504586 Eh
Sum of electronic and thermal Free Energies -805.568413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7435 -1.4943 -0.1345 1.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8783 -115.1166 -93.5246 1.2263 2.7036 1.3763

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