GENERAL INFO

Title: 000085834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 7
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: -1311.48876744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2646 0.4058 -2.9461 3.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9881 -139.0760 -155.8206 -27.8458 -18.1666 -6.5637

JOB |

Energies

Energy Value Units
SCF Done: -1311.48875676 Eh
Zero-point correction 0.363218 Eh
Thermal correction to Energy 0.390705 Eh
Thermal correction to Enthalpy 0.391649 Eh
Thermal correction to Gibbs Free Energy 0.299656 Eh
Sum of electronic and zero-point Energies -1311.125539 Eh
Sum of electronic and thermal Energies -1311.098052 Eh
Sum of electronic and thermal Enthalpies -1311.097108 Eh
Sum of electronic and thermal Free Energies -1311.189101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1845 -0.2728 -2.9940 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2903 -141.4171 -151.9018 -29.8454 -9.7725 -8.6796

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