GENERAL INFO

Title: 000259140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O11
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: -1594.92228827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5442 0.0520 -0.3798 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4127 -184.2141 -147.8911 17.4676 -3.5575 2.5181

JOB |

Energies

Energy Value Units
SCF Done: -1594.92222589 Eh
Zero-point correction 0.368742 Eh
Thermal correction to Energy 0.399360 Eh
Thermal correction to Enthalpy 0.400304 Eh
Thermal correction to Gibbs Free Energy 0.302605 Eh
Sum of electronic and zero-point Energies -1594.553484 Eh
Sum of electronic and thermal Energies -1594.522866 Eh
Sum of electronic and thermal Enthalpies -1594.521922 Eh
Sum of electronic and thermal Free Energies -1594.619621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5081 -0.2076 0.6531 4.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2191 -179.3136 -152.9751 -14.0963 -11.7686 -12.0293

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