GENERAL INFO

Title: 000133974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1613.96151573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7200 -3.7230 5.6942 7.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0400 -203.4433 -170.1057 7.1744 5.6536 10.3747

JOB |

Energies

Energy Value Units
SCF Done: -1613.96142000 Eh
Zero-point correction 0.392623 Eh
Thermal correction to Energy 0.424239 Eh
Thermal correction to Enthalpy 0.425183 Eh
Thermal correction to Gibbs Free Energy 0.327757 Eh
Sum of electronic and zero-point Energies -1613.568797 Eh
Sum of electronic and thermal Energies -1613.537181 Eh
Sum of electronic and thermal Enthalpies -1613.536237 Eh
Sum of electronic and thermal Free Energies -1613.633663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2632 4.5848 5.3347 7.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6283 -206.3096 -169.0619 4.3070 -9.1175 -6.7957

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