GENERAL INFO

Title: 000149219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 9
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: -1564.76116208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 3.1762 -1.0206 3.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3977 -178.7835 -178.6675 -0.0574 -5.2476 14.2749

JOB |

Energies

Energy Value Units
SCF Done: -1564.76111056 Eh
Zero-point correction 0.404412 Eh
Thermal correction to Energy 0.436129 Eh
Thermal correction to Enthalpy 0.437073 Eh
Thermal correction to Gibbs Free Energy 0.334924 Eh
Sum of electronic and zero-point Energies -1564.356698 Eh
Sum of electronic and thermal Energies -1564.324982 Eh
Sum of electronic and thermal Enthalpies -1564.324038 Eh
Sum of electronic and thermal Free Energies -1564.426187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2017 -2.1136 2.5745 3.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5113 -165.2637 -192.0495 4.9555 0.4617 5.8119

Report data Creative Commons License
This HTML file Creative Commons License