GENERAL INFO

Title: 000041900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.734480139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 -0.0773 0.4444 1.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2931 -80.0396 -86.4348 0.2063 -2.1665 1.2452

JOB |

Energies

Energy Value Units
SCF Done: -560.734495289 Eh
Zero-point correction 0.290314 Eh
Thermal correction to Energy 0.303293 Eh
Thermal correction to Enthalpy 0.304237 Eh
Thermal correction to Gibbs Free Energy 0.251691 Eh
Sum of electronic and zero-point Energies -560.444181 Eh
Sum of electronic and thermal Energies -560.431202 Eh
Sum of electronic and thermal Enthalpies -560.430258 Eh
Sum of electronic and thermal Free Energies -560.482804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3307 0.0783 0.4674 1.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7764 -80.0233 -86.3652 0.2091 2.1797 -1.1953

Report data Creative Commons License
This HTML file Creative Commons License