GENERAL INFO

Title: 000080009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -290.738275402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 1.4367 1.4137 2.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6461 -44.2630 -47.9005 0.0011 0.0028 -2.9272

JOB |

Energies

Energy Value Units
SCF Done: -290.738277273 Eh
Zero-point correction 0.177596 Eh
Thermal correction to Energy 0.186815 Eh
Thermal correction to Enthalpy 0.187759 Eh
Thermal correction to Gibbs Free Energy 0.144760 Eh
Sum of electronic and zero-point Energies -290.560682 Eh
Sum of electronic and thermal Energies -290.551463 Eh
Sum of electronic and thermal Enthalpies -290.550518 Eh
Sum of electronic and thermal Free Energies -290.593517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4103 -1.4400 2.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6462 -44.1901 -48.1255 0.0000 -0.0001 -2.9330

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