GENERAL INFO

Title: 000099653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1337.17336524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3583 -3.7465 -1.9477 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7823 -171.7088 -161.2186 -14.8748 -13.9533 0.1305

JOB |

Energies

Energy Value Units
SCF Done: -1337.17332738 Eh
Zero-point correction 0.366109 Eh
Thermal correction to Energy 0.391916 Eh
Thermal correction to Enthalpy 0.392860 Eh
Thermal correction to Gibbs Free Energy 0.308499 Eh
Sum of electronic and zero-point Energies -1336.807218 Eh
Sum of electronic and thermal Energies -1336.781411 Eh
Sum of electronic and thermal Enthalpies -1336.780467 Eh
Sum of electronic and thermal Free Energies -1336.864828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2748 4.1968 0.5189 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6419 -170.3546 -164.7132 -18.8497 1.9726 -3.6643

Report data Creative Commons License
This HTML file Creative Commons License