GENERAL INFO

Title: 000246960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3
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: -1053.04526463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2478 2.4287 1.3090 2.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6017 -143.9255 -144.9223 6.2365 3.2149 6.5823

JOB |

Energies

Energy Value Units
SCF Done: -1053.04525463 Eh
Zero-point correction 0.400336 Eh
Thermal correction to Energy 0.423679 Eh
Thermal correction to Enthalpy 0.424623 Eh
Thermal correction to Gibbs Free Energy 0.344649 Eh
Sum of electronic and zero-point Energies -1052.644919 Eh
Sum of electronic and thermal Energies -1052.621575 Eh
Sum of electronic and thermal Enthalpies -1052.620631 Eh
Sum of electronic and thermal Free Energies -1052.700606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 -2.4912 1.2060 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8980 -144.1718 -145.6294 6.5381 -3.2771 -6.1713

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