GENERAL INFO

Title: 000176458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1637.63794163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0210 2.3948 -1.6172 6.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0456 -140.6667 -193.5093 27.5142 -4.1357 1.0279

JOB |

Energies

Energy Value Units
SCF Done: -1637.63773670 Eh
Zero-point correction 0.382171 Eh
Thermal correction to Energy 0.411517 Eh
Thermal correction to Enthalpy 0.412462 Eh
Thermal correction to Gibbs Free Energy 0.322108 Eh
Sum of electronic and zero-point Energies -1637.255566 Eh
Sum of electronic and thermal Energies -1637.226219 Eh
Sum of electronic and thermal Enthalpies -1637.225275 Eh
Sum of electronic and thermal Free Energies -1637.315628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2613 3.2010 -2.5842 6.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7950 -134.9955 -193.7725 4.8483 6.7178 -4.7700

Report data Creative Commons License
This HTML file Creative Commons License