GENERAL INFO

Title: 000069173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42583
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: -728.989985426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7811 -97.3842 -111.1034 -0.0058 -0.0030 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -728.989985425 Eh
Zero-point correction 0.302356 Eh
Thermal correction to Energy 0.317683 Eh
Thermal correction to Enthalpy 0.318627 Eh
Thermal correction to Gibbs Free Energy 0.257834 Eh
Sum of electronic and zero-point Energies -728.687629 Eh
Sum of electronic and thermal Energies -728.672302 Eh
Sum of electronic and thermal Enthalpies -728.671358 Eh
Sum of electronic and thermal Free Energies -728.732151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7812 -97.3842 -111.1034 -0.0054 0.0032 0.0001

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