GENERAL INFO

Title: 000079522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.826012700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 0.3829 -0.0394 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8801 -109.4433 -119.9629 -2.9507 9.4872 -2.2322

JOB |

Energies

Energy Value Units
SCF Done: -917.825987188 Eh
Zero-point correction 0.258870 Eh
Thermal correction to Energy 0.277230 Eh
Thermal correction to Enthalpy 0.278174 Eh
Thermal correction to Gibbs Free Energy 0.210524 Eh
Sum of electronic and zero-point Energies -917.567117 Eh
Sum of electronic and thermal Energies -917.548758 Eh
Sum of electronic and thermal Enthalpies -917.547813 Eh
Sum of electronic and thermal Free Energies -917.615463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2801 -0.3805 -0.0236 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9412 -109.2743 -119.9554 -2.9017 -9.9054 1.6494

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