GENERAL INFO

Title: 000260482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N5
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: -1009.06492625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8602 3.0646 -1.1681 3.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7957 -125.0880 -137.9286 -6.7545 -5.5607 0.3406

JOB |

Energies

Energy Value Units
SCF Done: -1009.06494029 Eh
Zero-point correction 0.368159 Eh
Thermal correction to Energy 0.389834 Eh
Thermal correction to Enthalpy 0.390778 Eh
Thermal correction to Gibbs Free Energy 0.315954 Eh
Sum of electronic and zero-point Energies -1008.696781 Eh
Sum of electronic and thermal Energies -1008.675106 Eh
Sum of electronic and thermal Enthalpies -1008.674162 Eh
Sum of electronic and thermal Free Energies -1008.748986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6151 -2.7922 -1.8228 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8399 -124.2922 -137.1147 -6.5581 4.2009 1.7069

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