GENERAL INFO

Title: 000194528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -613.640227998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 1.6561 -0.9589 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3922 -78.5419 -95.7378 6.2623 1.2793 -0.4159

JOB |

Energies

Energy Value Units
SCF Done: -613.640230649 Eh
Zero-point correction 0.262289 Eh
Thermal correction to Energy 0.275252 Eh
Thermal correction to Enthalpy 0.276197 Eh
Thermal correction to Gibbs Free Energy 0.223372 Eh
Sum of electronic and zero-point Energies -613.377942 Eh
Sum of electronic and thermal Energies -613.364978 Eh
Sum of electronic and thermal Enthalpies -613.364034 Eh
Sum of electronic and thermal Free Energies -613.416859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3576 1.6420 0.9785 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0688 -78.7485 -95.7869 -6.5001 0.8276 0.6336

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