GENERAL INFO

Title: 000219872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5
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: -1045.90527967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 -0.8665 0.1213 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1292 -131.5107 -154.2047 6.1763 0.3012 -0.7783

JOB |

Energies

Energy Value Units
SCF Done: -1045.90525244 Eh
Zero-point correction 0.349854 Eh
Thermal correction to Energy 0.371532 Eh
Thermal correction to Enthalpy 0.372477 Eh
Thermal correction to Gibbs Free Energy 0.295765 Eh
Sum of electronic and zero-point Energies -1045.555398 Eh
Sum of electronic and thermal Energies -1045.533720 Eh
Sum of electronic and thermal Enthalpies -1045.532776 Eh
Sum of electronic and thermal Free Energies -1045.609487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5276 -0.9098 0.1487 2.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6345 -131.2472 -154.0638 6.4519 0.1044 -1.8761

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