GENERAL INFO

Title: 000237437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O2
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: -988.730965289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8971 -2.5671 0.9012 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2169 -123.8527 -127.3202 2.3609 2.1629 -5.8952

JOB |

Energies

Energy Value Units
SCF Done: -988.730951993 Eh
Zero-point correction 0.319207 Eh
Thermal correction to Energy 0.338962 Eh
Thermal correction to Enthalpy 0.339906 Eh
Thermal correction to Gibbs Free Energy 0.269689 Eh
Sum of electronic and zero-point Energies -988.411745 Eh
Sum of electronic and thermal Energies -988.391990 Eh
Sum of electronic and thermal Enthalpies -988.391046 Eh
Sum of electronic and thermal Free Energies -988.461263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0784 2.2068 -1.0453 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9046 -124.4969 -126.4936 -1.4397 -2.6188 -5.9288

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