GENERAL INFO

Title: 000044695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.720146574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3255 -0.2404 0.4312 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0335 -65.3452 -65.6274 -4.1779 -1.1521 -1.8446

JOB |

Energies

Energy Value Units
SCF Done: -409.720115928 Eh
Zero-point correction 0.285648 Eh
Thermal correction to Energy 0.299494 Eh
Thermal correction to Enthalpy 0.300439 Eh
Thermal correction to Gibbs Free Energy 0.245031 Eh
Sum of electronic and zero-point Energies -409.434468 Eh
Sum of electronic and thermal Energies -409.420622 Eh
Sum of electronic and thermal Enthalpies -409.419677 Eh
Sum of electronic and thermal Free Energies -409.475085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1776 -0.6601 0.4208 1.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4823 -62.8145 -65.7118 -3.0877 -1.7745 -1.3292

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