GENERAL INFO

Title: 000149169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1542.70635315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1961 1.4348 1.6630 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2567 -195.3360 -178.5404 -19.2647 13.2171 6.1765

JOB |

Energies

Energy Value Units
SCF Done: -1542.70625132 Eh
Zero-point correction 0.394510 Eh
Thermal correction to Energy 0.422482 Eh
Thermal correction to Enthalpy 0.423426 Eh
Thermal correction to Gibbs Free Energy 0.334212 Eh
Sum of electronic and zero-point Energies -1542.311741 Eh
Sum of electronic and thermal Energies -1542.283770 Eh
Sum of electronic and thermal Enthalpies -1542.282825 Eh
Sum of electronic and thermal Free Energies -1542.372039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2330 -1.1543 1.7843 4.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2822 -199.5323 -177.1097 -17.6271 -5.6894 -2.2183

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