GENERAL INFO

Title: 000090796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60454
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: -729.001891894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5767 -0.0340 -0.0353 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0676 -93.2440 -117.8989 3.2132 -0.1065 1.6715

JOB |

Energies

Energy Value Units
SCF Done: -729.001899547 Eh
Zero-point correction 0.298732 Eh
Thermal correction to Energy 0.316314 Eh
Thermal correction to Enthalpy 0.317258 Eh
Thermal correction to Gibbs Free Energy 0.252095 Eh
Sum of electronic and zero-point Energies -728.703168 Eh
Sum of electronic and thermal Energies -728.685585 Eh
Sum of electronic and thermal Enthalpies -728.684641 Eh
Sum of electronic and thermal Free Energies -728.749805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5769 0.0327 0.0350 0.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1420 -93.1712 -118.0128 -2.8765 0.0182 -0.0411

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