GENERAL INFO

Title: 000225412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O2
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: -933.383616061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2983 3.7330 2.2193 14.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1878 -126.0757 -120.7427 -14.7073 -12.0017 2.6415

JOB |

Energies

Energy Value Units
SCF Done: -933.383616359 Eh
Zero-point correction 0.299501 Eh
Thermal correction to Energy 0.318971 Eh
Thermal correction to Enthalpy 0.319915 Eh
Thermal correction to Gibbs Free Energy 0.250282 Eh
Sum of electronic and zero-point Energies -933.084116 Eh
Sum of electronic and thermal Energies -933.064645 Eh
Sum of electronic and thermal Enthalpies -933.063701 Eh
Sum of electronic and thermal Free Energies -933.133334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5543 3.3848 -0.1002 14.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2646 -119.7610 -124.2528 17.5358 -2.0893 -4.0990

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