GENERAL INFO

Title: 000012390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -564.322199455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1034 1.9206 0.2645 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6789 -90.8049 -87.6604 -14.2341 -2.3493 -0.5179

JOB |

Energies

Energy Value Units
SCF Done: -564.322291856 Eh
Zero-point correction 0.352166 Eh
Thermal correction to Energy 0.370602 Eh
Thermal correction to Enthalpy 0.371546 Eh
Thermal correction to Gibbs Free Energy 0.303070 Eh
Sum of electronic and zero-point Energies -563.970126 Eh
Sum of electronic and thermal Energies -563.951690 Eh
Sum of electronic and thermal Enthalpies -563.950746 Eh
Sum of electronic and thermal Free Energies -564.019222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0894 1.9678 0.0309 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7090 -91.1630 -87.5753 -15.4072 -0.2721 -0.0123

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