GENERAL INFO

Title: 000284726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4
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: -954.896312281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5260 -7.3248 0.4036 7.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7519 -154.8785 -137.8636 -6.6504 -0.9534 2.8770

JOB |

Energies

Energy Value Units
SCF Done: -954.896095195 Eh
Zero-point correction 0.375939 Eh
Thermal correction to Energy 0.394026 Eh
Thermal correction to Enthalpy 0.394970 Eh
Thermal correction to Gibbs Free Energy 0.328430 Eh
Sum of electronic and zero-point Energies -954.520156 Eh
Sum of electronic and thermal Energies -954.502069 Eh
Sum of electronic and thermal Enthalpies -954.501125 Eh
Sum of electronic and thermal Free Energies -954.567665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -7.3537 0.1266 7.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9800 -157.1322 -137.6919 -3.3214 -1.0914 1.8246

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