GENERAL INFO

Title: 000151612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 O 7
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: -1527.45190790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0718 2.2882 -3.2379 5.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1546 -164.7644 -194.0792 -14.5339 2.5010 0.1195

JOB |

Energies

Energy Value Units
SCF Done: -1527.45195516 Eh
Zero-point correction 0.401573 Eh
Thermal correction to Energy 0.428103 Eh
Thermal correction to Enthalpy 0.429047 Eh
Thermal correction to Gibbs Free Energy 0.344777 Eh
Sum of electronic and zero-point Energies -1527.050382 Eh
Sum of electronic and thermal Energies -1527.023852 Eh
Sum of electronic and thermal Enthalpies -1527.022908 Eh
Sum of electronic and thermal Free Energies -1527.107178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2605 -2.2162 3.0992 5.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4259 -166.5149 -194.0779 13.2935 -0.3336 1.5192

Report data Creative Commons License
This HTML file Creative Commons License