GENERAL INFO

Title: 000267125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O4
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: -1122.92029750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3570 -3.9054 2.7761 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1062 -125.0594 -136.3360 -7.8928 2.0554 -5.0380

JOB |

Energies

Energy Value Units
SCF Done: -1122.92025760 Eh
Zero-point correction 0.336928 Eh
Thermal correction to Energy 0.359419 Eh
Thermal correction to Enthalpy 0.360364 Eh
Thermal correction to Gibbs Free Energy 0.283831 Eh
Sum of electronic and zero-point Energies -1122.583329 Eh
Sum of electronic and thermal Energies -1122.560838 Eh
Sum of electronic and thermal Enthalpies -1122.559894 Eh
Sum of electronic and thermal Free Energies -1122.636426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9931 -3.5289 3.3709 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5522 -127.6270 -135.5388 -8.1938 3.3937 -5.5221

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