GENERAL INFO

Title: 000044807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28568
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: -566.709860204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 -0.5327 0.5238 0.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8340 -93.1746 -93.5335 0.2918 -0.7867 1.2691

JOB |

Energies

Energy Value Units
SCF Done: -566.709810983 Eh
Zero-point correction 0.395939 Eh
Thermal correction to Energy 0.415673 Eh
Thermal correction to Enthalpy 0.416617 Eh
Thermal correction to Gibbs Free Energy 0.345924 Eh
Sum of electronic and zero-point Energies -566.313872 Eh
Sum of electronic and thermal Energies -566.294138 Eh
Sum of electronic and thermal Enthalpies -566.293194 Eh
Sum of electronic and thermal Free Energies -566.363887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 -0.5224 0.4881 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1519 -93.1454 -93.3206 0.5048 -1.0617 1.2240

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