GENERAL INFO

Title: 000093577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1220.78023593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 -3.9472 6.2313 7.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2568 -145.8823 -143.5399 -1.0938 28.3917 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -1220.78016748 Eh
Zero-point correction 0.321279 Eh
Thermal correction to Energy 0.344130 Eh
Thermal correction to Enthalpy 0.345075 Eh
Thermal correction to Gibbs Free Energy 0.268553 Eh
Sum of electronic and zero-point Energies -1220.458888 Eh
Sum of electronic and thermal Energies -1220.436037 Eh
Sum of electronic and thermal Enthalpies -1220.435093 Eh
Sum of electronic and thermal Free Energies -1220.511614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4001 -7.2864 1.0055 7.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7528 -147.7553 -142.5035 -23.8482 18.6081 0.9529

Report data Creative Commons License
This HTML file Creative Commons License