GENERAL INFO

Title: 000071846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.988909018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0763 -1.5558 1.1611 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4582 -94.4845 -105.7483 2.0948 0.5066 -0.2140

JOB |

Energies

Energy Value Units
SCF Done: -728.988863326 Eh
Zero-point correction 0.302995 Eh
Thermal correction to Energy 0.317947 Eh
Thermal correction to Enthalpy 0.318891 Eh
Thermal correction to Gibbs Free Energy 0.258330 Eh
Sum of electronic and zero-point Energies -728.685869 Eh
Sum of electronic and thermal Energies -728.670916 Eh
Sum of electronic and thermal Enthalpies -728.669972 Eh
Sum of electronic and thermal Free Energies -728.730533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 -1.6127 1.0965 2.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3330 -94.7471 -105.8069 2.2153 0.6600 0.5327

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