GENERAL INFO

Title: 000180059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.756936573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1390 -3.7423 0.1694 8.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1012 -99.3599 -112.6932 -18.5846 1.2874 0.1610

JOB |

Energies

Energy Value Units
SCF Done: -879.756934804 Eh
Zero-point correction 0.253891 Eh
Thermal correction to Energy 0.271310 Eh
Thermal correction to Enthalpy 0.272254 Eh
Thermal correction to Gibbs Free Energy 0.208213 Eh
Sum of electronic and zero-point Energies -879.503044 Eh
Sum of electronic and thermal Energies -879.485625 Eh
Sum of electronic and thermal Enthalpies -879.484681 Eh
Sum of electronic and thermal Free Energies -879.548721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0335 -3.9406 -0.0003 8.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3974 -99.8485 -112.6600 -18.9934 -0.0161 -0.0046

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