GENERAL INFO

Title: 000233952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3
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: -899.641864449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5453 0.6449 1.5616 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4711 -117.4960 -129.6044 -9.8021 -2.4047 5.9377

JOB |

Energies

Energy Value Units
SCF Done: -899.641813503 Eh
Zero-point correction 0.359368 Eh
Thermal correction to Energy 0.377718 Eh
Thermal correction to Enthalpy 0.378663 Eh
Thermal correction to Gibbs Free Energy 0.310926 Eh
Sum of electronic and zero-point Energies -899.282445 Eh
Sum of electronic and thermal Energies -899.264095 Eh
Sum of electronic and thermal Enthalpies -899.263151 Eh
Sum of electronic and thermal Free Energies -899.330888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5334 -0.7683 1.5171 2.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3207 -116.6310 -130.5589 -10.0500 1.5482 -4.9360

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