GENERAL INFO

Title: 000029457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22412
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -731.400895505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9529 1.0215 0.8025 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4683 -102.7049 -107.3915 4.3801 4.0447 7.3988

JOB |

Energies

Energy Value Units
SCF Done: -731.400860460 Eh
Zero-point correction 0.344470 Eh
Thermal correction to Energy 0.361793 Eh
Thermal correction to Enthalpy 0.362737 Eh
Thermal correction to Gibbs Free Energy 0.299290 Eh
Sum of electronic and zero-point Energies -731.056390 Eh
Sum of electronic and thermal Energies -731.039067 Eh
Sum of electronic and thermal Enthalpies -731.038123 Eh
Sum of electronic and thermal Free Energies -731.101570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 0.8780 -0.9785 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5664 -104.2087 -106.0754 -4.4921 4.2828 -7.6745

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