GENERAL INFO

Title: 000111197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.343886376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4941 0.2382 -0.2277 0.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4249 -105.9340 -143.9772 -6.1110 0.7786 1.9370

JOB |

Energies

Energy Value Units
SCF Done: -961.343930552 Eh
Zero-point correction 0.414253 Eh
Thermal correction to Energy 0.436345 Eh
Thermal correction to Enthalpy 0.437289 Eh
Thermal correction to Gibbs Free Energy 0.362879 Eh
Sum of electronic and zero-point Energies -960.929678 Eh
Sum of electronic and thermal Energies -960.907586 Eh
Sum of electronic and thermal Enthalpies -960.906642 Eh
Sum of electronic and thermal Free Energies -960.981052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 0.0437 0.2518 0.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9492 -106.5565 -143.7829 4.1965 0.7793 3.3762

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