GENERAL INFO

Title: 000069768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49675
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: -805.790056883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0581 -2.5759 -0.1639 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4814 -97.2721 -101.7845 6.8248 10.6408 -3.8155

JOB |

Energies

Energy Value Units
SCF Done: -805.790067377 Eh
Zero-point correction 0.272341 Eh
Thermal correction to Energy 0.289489 Eh
Thermal correction to Enthalpy 0.290433 Eh
Thermal correction to Gibbs Free Energy 0.225494 Eh
Sum of electronic and zero-point Energies -805.517726 Eh
Sum of electronic and thermal Energies -805.500578 Eh
Sum of electronic and thermal Enthalpies -805.499634 Eh
Sum of electronic and thermal Free Energies -805.564573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 -2.5167 0.2096 3.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6502 -96.3480 -101.2630 -6.2375 11.1636 3.0580

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