GENERAL INFO

Title: 000031061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.898934545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9828 -3.5117 -0.0351 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0903 -129.8473 -141.4424 -9.8994 -3.2637 -0.0405

JOB |

Energies

Energy Value Units
SCF Done: -922.898945343 Eh
Zero-point correction 0.396409 Eh
Thermal correction to Energy 0.416904 Eh
Thermal correction to Enthalpy 0.417848 Eh
Thermal correction to Gibbs Free Energy 0.344477 Eh
Sum of electronic and zero-point Energies -922.502536 Eh
Sum of electronic and thermal Energies -922.482041 Eh
Sum of electronic and thermal Enthalpies -922.481097 Eh
Sum of electronic and thermal Free Energies -922.554468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8784 3.5396 -0.0240 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6433 -129.5883 -141.4869 -9.7553 3.1881 0.0303

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