GENERAL INFO

Title: 000032402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19599
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: -673.725672482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9418 -0.7305 0.7411 1.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6639 -96.6129 -100.4019 0.7013 -3.2855 0.4365

JOB |

Energies

Energy Value Units
SCF Done: -673.725678821 Eh
Zero-point correction 0.285117 Eh
Thermal correction to Energy 0.298668 Eh
Thermal correction to Enthalpy 0.299613 Eh
Thermal correction to Gibbs Free Energy 0.244928 Eh
Sum of electronic and zero-point Energies -673.440562 Eh
Sum of electronic and thermal Energies -673.427010 Eh
Sum of electronic and thermal Enthalpies -673.426066 Eh
Sum of electronic and thermal Free Energies -673.480751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 0.7561 -0.7081 1.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8800 -96.7241 -100.4285 -0.6562 3.0599 0.6304

Report data Creative Commons License
This HTML file Creative Commons License