GENERAL INFO

Title: 000202079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.096687910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6374 0.2330 -0.1366 0.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0010 -92.2287 -86.3164 0.5451 -0.9627 1.0725

JOB |

Energies

Energy Value Units
SCF Done: -563.096530940 Eh
Zero-point correction 0.334024 Eh
Thermal correction to Energy 0.347711 Eh
Thermal correction to Enthalpy 0.348655 Eh
Thermal correction to Gibbs Free Energy 0.293909 Eh
Sum of electronic and zero-point Energies -562.762507 Eh
Sum of electronic and thermal Energies -562.748820 Eh
Sum of electronic and thermal Enthalpies -562.747876 Eh
Sum of electronic and thermal Free Energies -562.802622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6780 0.0509 -0.1340 0.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7676 -91.4851 -86.3050 2.0927 -1.2124 0.7488

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