GENERAL INFO

Title: 000189501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 8
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: -1105.42491495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 0.4286 -3.0417 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5340 -126.2539 -122.4166 6.5506 -3.8182 -1.5672

JOB |

Energies

Energy Value Units
SCF Done: -1105.42492202 Eh
Zero-point correction 0.281387 Eh
Thermal correction to Energy 0.300972 Eh
Thermal correction to Enthalpy 0.301916 Eh
Thermal correction to Gibbs Free Energy 0.234157 Eh
Sum of electronic and zero-point Energies -1105.143535 Eh
Sum of electronic and thermal Energies -1105.123950 Eh
Sum of electronic and thermal Enthalpies -1105.123006 Eh
Sum of electronic and thermal Free Energies -1105.190765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 -1.8951 2.4111 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3335 -125.7233 -124.5714 -4.0970 3.1679 -3.0456

Report data Creative Commons License
This HTML file Creative Commons License