GENERAL INFO

Title: 000013284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1
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: -673.709175390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4420 0.2689 -0.0031 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5731 -88.1010 -110.6769 1.5765 -0.0352 -0.1270

JOB |

Energies

Energy Value Units
SCF Done: -673.709182686 Eh
Zero-point correction 0.282686 Eh
Thermal correction to Energy 0.298596 Eh
Thermal correction to Enthalpy 0.299541 Eh
Thermal correction to Gibbs Free Energy 0.237775 Eh
Sum of electronic and zero-point Energies -673.426497 Eh
Sum of electronic and thermal Energies -673.410586 Eh
Sum of electronic and thermal Enthalpies -673.409642 Eh
Sum of electronic and thermal Free Energies -673.471407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4440 0.2338 0.0019 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0826 -88.1295 -110.6776 1.3366 0.0136 0.0046

Report data Creative Commons License
This HTML file Creative Commons License