GENERAL INFO

Title: 000085661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: -605.959696455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8305 -0.2543 -0.0845 0.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1810 -99.4087 -96.8100 0.9116 0.0298 -1.4464

JOB |

Energies

Energy Value Units
SCF Done: -605.959576703 Eh
Zero-point correction 0.423807 Eh
Thermal correction to Energy 0.443845 Eh
Thermal correction to Enthalpy 0.444789 Eh
Thermal correction to Gibbs Free Energy 0.373492 Eh
Sum of electronic and zero-point Energies -605.535770 Eh
Sum of electronic and thermal Energies -605.515732 Eh
Sum of electronic and thermal Enthalpies -605.514788 Eh
Sum of electronic and thermal Free Energies -605.586085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 -0.2352 0.1256 0.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2002 -98.9252 -97.2857 -0.8973 0.1664 1.7641

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