GENERAL INFO

Title: 000156336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3
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: -936.522701290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5548 -5.3135 -1.4759 6.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3093 -117.4012 -138.6023 -11.1807 -2.6279 -5.9034

JOB |

Energies

Energy Value Units
SCF Done: -936.522722839 Eh
Zero-point correction 0.342873 Eh
Thermal correction to Energy 0.361245 Eh
Thermal correction to Enthalpy 0.362189 Eh
Thermal correction to Gibbs Free Energy 0.297486 Eh
Sum of electronic and zero-point Energies -936.179850 Eh
Sum of electronic and thermal Energies -936.161478 Eh
Sum of electronic and thermal Enthalpies -936.160534 Eh
Sum of electronic and thermal Free Energies -936.225237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4423 5.3094 1.6676 6.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8055 -118.3380 -139.1754 11.6600 3.0158 -5.7161

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