GENERAL INFO

Title: 000201551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.879406157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5135 -0.0001 0.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
64.9759 -78.7557 -100.2747 0.0002 -1.4804 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -730.879406085 Eh
Zero-point correction 0.346877 Eh
Thermal correction to Energy 0.364958 Eh
Thermal correction to Enthalpy 0.365902 Eh
Thermal correction to Gibbs Free Energy 0.299693 Eh
Sum of electronic and zero-point Energies -730.532529 Eh
Sum of electronic and thermal Energies -730.514448 Eh
Sum of electronic and thermal Enthalpies -730.513504 Eh
Sum of electronic and thermal Free Energies -730.579713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8281 0.0000 0.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
64.9708 -78.7118 -100.2695 0.0000 -1.7459 -0.0001

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