GENERAL INFO

Title: 000183352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -651.717753334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1388 -2.9082 0.2510 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7765 -83.7881 -99.6736 -2.3838 1.5890 -1.0365

JOB |

Energies

Energy Value Units
SCF Done: -651.717744574 Eh
Zero-point correction 0.268931 Eh
Thermal correction to Energy 0.282103 Eh
Thermal correction to Enthalpy 0.283047 Eh
Thermal correction to Gibbs Free Energy 0.228373 Eh
Sum of electronic and zero-point Energies -651.448813 Eh
Sum of electronic and thermal Energies -651.435642 Eh
Sum of electronic and thermal Enthalpies -651.434698 Eh
Sum of electronic and thermal Free Energies -651.489371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0655 -2.9232 0.3710 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9686 -83.9691 -99.6297 -2.7419 1.8156 -1.4054

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