GENERAL INFO

Title: 000137648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.318591072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0196 -3.4498 -1.9172 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0343 -73.1342 -62.8832 -6.2329 -3.1831 -3.9667

JOB |

Energies

Energy Value Units
SCF Done: -407.318577849 Eh
Zero-point correction 0.240141 Eh
Thermal correction to Energy 0.252976 Eh
Thermal correction to Enthalpy 0.253920 Eh
Thermal correction to Gibbs Free Energy 0.200174 Eh
Sum of electronic and zero-point Energies -407.078437 Eh
Sum of electronic and thermal Energies -407.065602 Eh
Sum of electronic and thermal Enthalpies -407.064658 Eh
Sum of electronic and thermal Free Energies -407.118404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8218 -3.4263 2.0499 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4902 -74.1417 -63.2962 5.9810 -3.3576 4.8102

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