GENERAL INFO

Title: 000193250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -976.970913834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9970 -1.1820 -1.6151 2.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5155 -128.4213 -135.5482 0.5021 1.3161 5.8566

JOB |

Energies

Energy Value Units
SCF Done: -976.970874066 Eh
Zero-point correction 0.389222 Eh
Thermal correction to Energy 0.410798 Eh
Thermal correction to Enthalpy 0.411742 Eh
Thermal correction to Gibbs Free Energy 0.337706 Eh
Sum of electronic and zero-point Energies -976.581652 Eh
Sum of electronic and thermal Energies -976.560076 Eh
Sum of electronic and thermal Enthalpies -976.559132 Eh
Sum of electronic and thermal Free Energies -976.633168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1554 -1.2017 -1.4899 2.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0112 -126.4646 -138.0205 -2.1200 0.4753 4.3609

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