GENERAL INFO

Title: 000206895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O
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: -818.955900562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1387 -0.5587 -0.7447 1.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6012 -107.3695 -109.3302 21.3423 1.1918 2.9676

JOB |

Energies

Energy Value Units
SCF Done: -818.955947615 Eh
Zero-point correction 0.271534 Eh
Thermal correction to Energy 0.287332 Eh
Thermal correction to Enthalpy 0.288276 Eh
Thermal correction to Gibbs Free Energy 0.228395 Eh
Sum of electronic and zero-point Energies -818.684414 Eh
Sum of electronic and thermal Energies -818.668615 Eh
Sum of electronic and thermal Enthalpies -818.667671 Eh
Sum of electronic and thermal Free Energies -818.727553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2370 0.0553 0.7939 1.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3632 -92.6521 -109.8520 -6.9875 -0.0664 1.3558

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