GENERAL INFO

Title: 000171047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.574436046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6280 1.0378 0.7692 9.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5154 -82.8619 -107.6881 -3.6139 -2.8946 5.8704

JOB |

Energies

Energy Value Units
SCF Done: -730.574438745 Eh
Zero-point correction 0.335081 Eh
Thermal correction to Energy 0.352748 Eh
Thermal correction to Enthalpy 0.353692 Eh
Thermal correction to Gibbs Free Energy 0.286756 Eh
Sum of electronic and zero-point Energies -730.239358 Eh
Sum of electronic and thermal Energies -730.221691 Eh
Sum of electronic and thermal Enthalpies -730.220747 Eh
Sum of electronic and thermal Free Energies -730.287682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8658 0.8629 -0.8046 9.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3116 -83.2849 -107.5620 3.2276 -2.6877 -6.0681

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