GENERAL INFO

Title: 000070200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -291.950237050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4138 0.0509 -0.8008 0.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2503 -45.4708 -48.3131 0.3885 -0.6676 0.3558

JOB |

Energies

Energy Value Units
SCF Done: -291.950261676 Eh
Zero-point correction 0.201518 Eh
Thermal correction to Energy 0.210985 Eh
Thermal correction to Enthalpy 0.211929 Eh
Thermal correction to Gibbs Free Energy 0.168210 Eh
Sum of electronic and zero-point Energies -291.748744 Eh
Sum of electronic and thermal Energies -291.739277 Eh
Sum of electronic and thermal Enthalpies -291.738333 Eh
Sum of electronic and thermal Free Energies -291.782052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 0.0633 0.7941 0.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2712 -45.4841 -48.2836 -0.4048 -0.7085 -0.3949

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