GENERAL INFO

Title: 000104879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1622.32493002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7943 -5.5551 0.1134 5.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1378 -197.0433 -185.7183 -7.9735 13.0818 -12.5477

JOB |

Energies

Energy Value Units
SCF Done: -1622.32492796 Eh
Zero-point correction 0.473577 Eh
Thermal correction to Energy 0.503214 Eh
Thermal correction to Enthalpy 0.504158 Eh
Thermal correction to Gibbs Free Energy 0.410787 Eh
Sum of electronic and zero-point Energies -1621.851350 Eh
Sum of electronic and thermal Energies -1621.821714 Eh
Sum of electronic and thermal Enthalpies -1621.820770 Eh
Sum of electronic and thermal Free Energies -1621.914141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 4.9027 -2.6117 5.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5218 -183.9171 -199.1078 -12.9651 -6.9903 10.7436

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