GENERAL INFO

Title: 000295428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O3
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: -1008.50804985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9129 -9.2298 -0.6696 10.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9344 -122.7924 -133.2489 -23.8884 -0.8930 0.3868

JOB |

Energies

Energy Value Units
SCF Done: -1008.50802081 Eh
Zero-point correction 0.303952 Eh
Thermal correction to Energy 0.324261 Eh
Thermal correction to Enthalpy 0.325205 Eh
Thermal correction to Gibbs Free Energy 0.254244 Eh
Sum of electronic and zero-point Energies -1008.204069 Eh
Sum of electronic and thermal Energies -1008.183760 Eh
Sum of electronic and thermal Enthalpies -1008.182816 Eh
Sum of electronic and thermal Free Energies -1008.253777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 9.2511 -0.0115 10.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3026 -122.7277 -133.2799 24.2306 -0.7311 0.6251

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