GENERAL INFO

Title: 000260904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O9
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: -1499.89835608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0808 -4.9279 3.5477 6.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6690 -178.8766 -140.5936 38.7055 -26.2300 -13.8025

JOB |

Energies

Energy Value Units
SCF Done: -1499.89838050 Eh
Zero-point correction 0.375473 Eh
Thermal correction to Energy 0.405541 Eh
Thermal correction to Enthalpy 0.406485 Eh
Thermal correction to Gibbs Free Energy 0.307176 Eh
Sum of electronic and zero-point Energies -1499.522907 Eh
Sum of electronic and thermal Energies -1499.492840 Eh
Sum of electronic and thermal Enthalpies -1499.491896 Eh
Sum of electronic and thermal Free Energies -1499.591204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2099 -6.2056 -1.1055 6.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1913 -160.9254 -172.7359 49.8804 9.9841 -12.4831

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