GENERAL INFO

Title: 000049531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -884.833097471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 0.8026 -0.1213 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6634 -123.9922 -134.4094 3.3724 -4.8977 0.1328

JOB |

Energies

Energy Value Units
SCF Done: -884.833073855 Eh
Zero-point correction 0.392424 Eh
Thermal correction to Energy 0.411754 Eh
Thermal correction to Enthalpy 0.412698 Eh
Thermal correction to Gibbs Free Energy 0.344063 Eh
Sum of electronic and zero-point Energies -884.440650 Eh
Sum of electronic and thermal Energies -884.421320 Eh
Sum of electronic and thermal Enthalpies -884.420376 Eh
Sum of electronic and thermal Free Energies -884.489011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1346 0.6031 0.2372 2.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1565 -124.5619 -134.1652 -2.8179 -5.3954 0.5946

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