GENERAL INFO

Title: 000294691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O6
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: -1274.38576625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8234 0.5186 4.8789 10.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0735 -144.8562 -142.5178 -0.0311 -1.4179 9.7783

JOB |

Energies

Energy Value Units
SCF Done: -1274.38568428 Eh
Zero-point correction 0.368296 Eh
Thermal correction to Energy 0.392755 Eh
Thermal correction to Enthalpy 0.393699 Eh
Thermal correction to Gibbs Free Energy 0.311899 Eh
Sum of electronic and zero-point Energies -1274.017388 Eh
Sum of electronic and thermal Energies -1273.992929 Eh
Sum of electronic and thermal Enthalpies -1273.991985 Eh
Sum of electronic and thermal Free Energies -1274.073785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5479 0.2684 -3.2683 10.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5137 -139.1201 -151.8832 10.8159 -4.0873 -5.4850

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