GENERAL INFO

Title: 000034684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 1
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: -857.075565695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4134 0.1054 -2.5287 6.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4110 -118.6240 -115.1578 2.2927 12.0716 3.5205

JOB |

Energies

Energy Value Units
SCF Done: -857.075565690 Eh
Zero-point correction 0.278208 Eh
Thermal correction to Energy 0.294913 Eh
Thermal correction to Enthalpy 0.295857 Eh
Thermal correction to Gibbs Free Energy 0.231141 Eh
Sum of electronic and zero-point Energies -856.797357 Eh
Sum of electronic and thermal Energies -856.780653 Eh
Sum of electronic and thermal Enthalpies -856.779709 Eh
Sum of electronic and thermal Free Energies -856.844425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5466 -0.0859 -2.1632 6.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0186 -119.2743 -115.8330 0.9390 11.6361 3.7187

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