GENERAL INFO

Title: 000089014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56091
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: -560.702836918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 -3.1135 2.4647 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6230 -93.3403 -85.7419 -12.3168 5.6856 7.3634

JOB |

Energies

Energy Value Units
SCF Done: -560.702754868 Eh
Zero-point correction 0.285214 Eh
Thermal correction to Energy 0.300818 Eh
Thermal correction to Enthalpy 0.301762 Eh
Thermal correction to Gibbs Free Energy 0.240064 Eh
Sum of electronic and zero-point Energies -560.417540 Eh
Sum of electronic and thermal Energies -560.401937 Eh
Sum of electronic and thermal Enthalpies -560.400993 Eh
Sum of electronic and thermal Free Energies -560.462691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 -2.2302 3.2986 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8933 -89.3791 -90.8938 -9.8265 9.2711 8.7296

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