GENERAL INFO

Title: 000183139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 13
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: -1789.19925461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 -6.3007 -2.5849 6.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9769 -206.0375 -202.3740 4.4021 6.5790 1.3593

JOB |

Energies

Energy Value Units
SCF Done: -1789.19915981 Eh
Zero-point correction 0.413025 Eh
Thermal correction to Energy 0.445583 Eh
Thermal correction to Enthalpy 0.446527 Eh
Thermal correction to Gibbs Free Energy 0.349273 Eh
Sum of electronic and zero-point Energies -1788.786135 Eh
Sum of electronic and thermal Energies -1788.753577 Eh
Sum of electronic and thermal Enthalpies -1788.752632 Eh
Sum of electronic and thermal Free Energies -1788.849887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3623 -6.6417 0.9311 6.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8609 -204.7133 -204.0590 -8.8077 2.7967 -1.7539

Report data Creative Commons License
This HTML file Creative Commons License