GENERAL INFO

Title: 000182251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.911320475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3106 1.0400 0.9558 6.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9592 -123.9045 -119.1488 -8.2736 4.9550 2.2541

JOB |

Energies

Energy Value Units
SCF Done: -992.911287239 Eh
Zero-point correction 0.262959 Eh
Thermal correction to Energy 0.280621 Eh
Thermal correction to Enthalpy 0.281565 Eh
Thermal correction to Gibbs Free Energy 0.217771 Eh
Sum of electronic and zero-point Energies -992.648328 Eh
Sum of electronic and thermal Energies -992.630666 Eh
Sum of electronic and thermal Enthalpies -992.629722 Eh
Sum of electronic and thermal Free Energies -992.693516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4012 3.5531 0.1293 6.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5492 -122.7177 -122.0244 0.9183 4.4943 5.6715

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