GENERAL INFO

Title: 000234272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N
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: -597.630974446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3673 -0.3478 -0.0026 3.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0158 -81.1923 -96.8450 -1.0445 -0.0004 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -597.630978485 Eh
Zero-point correction 0.272514 Eh
Thermal correction to Energy 0.286833 Eh
Thermal correction to Enthalpy 0.287777 Eh
Thermal correction to Gibbs Free Energy 0.230573 Eh
Sum of electronic and zero-point Energies -597.358465 Eh
Sum of electronic and thermal Energies -597.344145 Eh
Sum of electronic and thermal Enthalpies -597.343201 Eh
Sum of electronic and thermal Free Energies -597.400406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3687 -0.3340 0.0026 3.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8904 -81.2034 -96.8451 0.9284 0.0038 0.0032

Report data Creative Commons License
This HTML file Creative Commons License