GENERAL INFO

Title: 000118864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.724266933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3096 -0.2264 -1.2920 1.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9575 -92.2770 -93.0379 1.8865 9.7309 -2.0964

JOB |

Energies

Energy Value Units
SCF Done: -566.724262547 Eh
Zero-point correction 0.397518 Eh
Thermal correction to Energy 0.417065 Eh
Thermal correction to Enthalpy 0.418009 Eh
Thermal correction to Gibbs Free Energy 0.347494 Eh
Sum of electronic and zero-point Energies -566.326745 Eh
Sum of electronic and thermal Energies -566.307198 Eh
Sum of electronic and thermal Enthalpies -566.306254 Eh
Sum of electronic and thermal Free Energies -566.376768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3180 0.2403 -1.2874 1.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8377 -92.3105 -93.1431 1.9761 -9.6755 2.0969

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