GENERAL INFO

Title: 000175033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107228
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: -976.961654304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0575 -2.6646 0.2499 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9188 -134.4110 -141.4641 -2.8433 0.6610 4.5456

JOB |

Energies

Energy Value Units
SCF Done: -976.961445982 Eh
Zero-point correction 0.391715 Eh
Thermal correction to Energy 0.410642 Eh
Thermal correction to Enthalpy 0.411586 Eh
Thermal correction to Gibbs Free Energy 0.344967 Eh
Sum of electronic and zero-point Energies -976.569731 Eh
Sum of electronic and thermal Energies -976.550804 Eh
Sum of electronic and thermal Enthalpies -976.549860 Eh
Sum of electronic and thermal Free Energies -976.616479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 -2.6022 0.7063 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2984 -133.5141 -142.7451 -3.1830 0.5806 3.3420

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