GENERAL INFO

Title: 000247869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N
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: -560.736738136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 -0.4835 2.4990 2.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2823 -88.6808 -86.7017 -1.1316 -1.0577 -0.2015

JOB |

Energies

Energy Value Units
SCF Done: -560.736745284 Eh
Zero-point correction 0.286034 Eh
Thermal correction to Energy 0.301452 Eh
Thermal correction to Enthalpy 0.302397 Eh
Thermal correction to Gibbs Free Energy 0.242004 Eh
Sum of electronic and zero-point Energies -560.450711 Eh
Sum of electronic and thermal Energies -560.435293 Eh
Sum of electronic and thermal Enthalpies -560.434349 Eh
Sum of electronic and thermal Free Energies -560.494742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 2.1467 1.3914 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2838 -87.6664 -87.9423 0.9081 1.1606 0.9945

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