GENERAL INFO

Title: 000100229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 9
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: -1490.96251686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6592 4.5094 0.4947 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7218 -172.7821 -180.5157 -12.6745 -1.5910 -11.7246

JOB |

Energies

Energy Value Units
SCF Done: -1490.96246570 Eh
Zero-point correction 0.439233 Eh
Thermal correction to Energy 0.470283 Eh
Thermal correction to Enthalpy 0.471228 Eh
Thermal correction to Gibbs Free Energy 0.376072 Eh
Sum of electronic and zero-point Energies -1490.523232 Eh
Sum of electronic and thermal Energies -1490.492182 Eh
Sum of electronic and thermal Enthalpies -1490.491238 Eh
Sum of electronic and thermal Free Energies -1490.586394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 -4.0346 2.1690 4.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6193 -165.5192 -185.0068 -11.8267 6.9333 3.8400

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