GENERAL INFO

Title: 000127031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 11
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: -1713.82008939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7409 -3.1796 -6.6237 9.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4997 -189.8042 -195.6504 3.3517 -1.3502 -8.1439

JOB |

Energies

Energy Value Units
SCF Done: -1713.82009052 Eh
Zero-point correction 0.392282 Eh
Thermal correction to Energy 0.424321 Eh
Thermal correction to Enthalpy 0.425265 Eh
Thermal correction to Gibbs Free Energy 0.328829 Eh
Sum of electronic and zero-point Energies -1713.427809 Eh
Sum of electronic and thermal Energies -1713.395770 Eh
Sum of electronic and thermal Enthalpies -1713.394826 Eh
Sum of electronic and thermal Free Energies -1713.491261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8018 3.7368 6.2701 9.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1772 -189.6868 -193.8398 -3.7053 1.3754 -7.4391

Report data Creative Commons License
This HTML file Creative Commons License