GENERAL INFO

Title: 000258750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O
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: -858.288955276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4622 5.7807 0.8779 6.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9372 -111.4602 -122.4080 1.3028 0.0187 0.3253

JOB |

Energies

Energy Value Units
SCF Done: -858.288945588 Eh
Zero-point correction 0.298604 Eh
Thermal correction to Energy 0.316727 Eh
Thermal correction to Enthalpy 0.317671 Eh
Thermal correction to Gibbs Free Energy 0.252441 Eh
Sum of electronic and zero-point Energies -857.990342 Eh
Sum of electronic and thermal Energies -857.972218 Eh
Sum of electronic and thermal Enthalpies -857.971274 Eh
Sum of electronic and thermal Free Energies -858.036504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1785 -5.9545 -0.2267 6.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0033 -111.3018 -122.3391 -0.9698 -0.0572 -0.9309

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