GENERAL INFO

Title: 000071219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -960.939948498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2420 -0.0430 -0.8978 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1187 -129.6723 -148.7560 -5.6725 -4.5029 -2.9780

JOB |

Energies

Energy Value Units
SCF Done: -960.939926859 Eh
Zero-point correction 0.404741 Eh
Thermal correction to Energy 0.425162 Eh
Thermal correction to Enthalpy 0.426106 Eh
Thermal correction to Gibbs Free Energy 0.352882 Eh
Sum of electronic and zero-point Energies -960.535186 Eh
Sum of electronic and thermal Energies -960.514765 Eh
Sum of electronic and thermal Enthalpies -960.513821 Eh
Sum of electronic and thermal Free Energies -960.587045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2439 -0.0080 -0.8917 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3505 -129.6917 -148.8845 -5.7403 4.3256 2.6382

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