GENERAL INFO

Title: 000139413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -842.716395226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -5.5577 -0.0069 5.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2680 -114.4347 -112.9578 -0.0830 0.2143 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -842.716399370 Eh
Zero-point correction 0.254435 Eh
Thermal correction to Energy 0.272303 Eh
Thermal correction to Enthalpy 0.273248 Eh
Thermal correction to Gibbs Free Energy 0.205058 Eh
Sum of electronic and zero-point Energies -842.461965 Eh
Sum of electronic and thermal Energies -842.444096 Eh
Sum of electronic and thermal Enthalpies -842.443152 Eh
Sum of electronic and thermal Free Energies -842.511342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -5.5578 0.0031 5.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3011 -115.7941 -112.9255 0.0041 1.2323 0.0165

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