GENERAL INFO

Title: 000256269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O7
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: -1348.33399696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0236 4.0383 1.1042 4.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6847 -145.3028 -140.3039 34.9845 6.6066 7.0055

JOB |

Energies

Energy Value Units
SCF Done: -1348.33390513 Eh
Zero-point correction 0.348813 Eh
Thermal correction to Energy 0.375422 Eh
Thermal correction to Enthalpy 0.376367 Eh
Thermal correction to Gibbs Free Energy 0.289719 Eh
Sum of electronic and zero-point Energies -1347.985092 Eh
Sum of electronic and thermal Energies -1347.958483 Eh
Sum of electronic and thermal Enthalpies -1347.957539 Eh
Sum of electronic and thermal Free Energies -1348.044186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4146 -3.8048 1.9818 4.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9793 -147.4670 -149.7702 -34.6634 18.3592 6.2622

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