GENERAL INFO

Title: 000193766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -994.191691302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2914 6.2959 0.7059 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3457 -110.6325 -123.8076 5.6326 -8.8257 -2.7383

JOB |

Energies

Energy Value Units
SCF Done: -994.191689626 Eh
Zero-point correction 0.285390 Eh
Thermal correction to Energy 0.304372 Eh
Thermal correction to Enthalpy 0.305316 Eh
Thermal correction to Gibbs Free Energy 0.239368 Eh
Sum of electronic and zero-point Energies -993.906300 Eh
Sum of electronic and thermal Energies -993.887318 Eh
Sum of electronic and thermal Enthalpies -993.886373 Eh
Sum of electronic and thermal Free Energies -993.952321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4134 -6.2265 0.8906 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3044 -110.5556 -124.0796 5.7747 8.8761 2.5272

Report data Creative Commons License
This HTML file Creative Commons License