GENERAL INFO

Title: 000157745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 10
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: -1563.71556413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4345 -3.7741 -1.8500 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2176 -202.6425 -168.5196 -26.4681 0.3386 -2.4971

JOB |

Energies

Energy Value Units
SCF Done: -1563.71558389 Eh
Zero-point correction 0.402349 Eh
Thermal correction to Energy 0.431615 Eh
Thermal correction to Enthalpy 0.432560 Eh
Thermal correction to Gibbs Free Energy 0.338821 Eh
Sum of electronic and zero-point Energies -1563.313235 Eh
Sum of electronic and thermal Energies -1563.283968 Eh
Sum of electronic and thermal Enthalpies -1563.283024 Eh
Sum of electronic and thermal Free Energies -1563.376763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5127 -4.0229 -1.1201 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5578 -203.2175 -168.8455 -26.1629 5.0292 4.1622

Report data Creative Commons License
This HTML file Creative Commons License