GENERAL INFO

Title: 000047343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -924.030511205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3640 -0.4396 -0.4634 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0830 -132.5083 -129.5831 1.5842 2.9716 1.4992

JOB |

Energies

Energy Value Units
SCF Done: -924.030406252 Eh
Zero-point correction 0.420537 Eh
Thermal correction to Energy 0.440401 Eh
Thermal correction to Enthalpy 0.441345 Eh
Thermal correction to Gibbs Free Energy 0.370371 Eh
Sum of electronic and zero-point Energies -923.609869 Eh
Sum of electronic and thermal Energies -923.590005 Eh
Sum of electronic and thermal Enthalpies -923.589061 Eh
Sum of electronic and thermal Free Energies -923.660035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2583 -0.6785 -0.4729 1.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6189 -132.8017 -130.1548 2.0914 3.2055 1.2154

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