GENERAL INFO

Title: 000008168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5495
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: -605.958902666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0815 0.0888 0.8321 0.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8794 -98.1755 -100.0376 -0.0967 4.9904 -1.2372

JOB |

Energies

Energy Value Units
SCF Done: -605.958830077 Eh
Zero-point correction 0.424413 Eh
Thermal correction to Energy 0.445339 Eh
Thermal correction to Enthalpy 0.446284 Eh
Thermal correction to Gibbs Free Energy 0.371186 Eh
Sum of electronic and zero-point Energies -605.534417 Eh
Sum of electronic and thermal Energies -605.513491 Eh
Sum of electronic and thermal Enthalpies -605.512546 Eh
Sum of electronic and thermal Free Energies -605.587644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -0.1989 0.8127 0.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8589 -98.5418 -99.7149 0.5697 -4.9540 1.4628

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