GENERAL INFO

Title: 000207363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15N
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: -291.971307933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 -0.1912 0.4566 1.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2990 -45.4690 -45.0343 1.3283 0.0778 -0.7651

JOB |

Energies

Energy Value Units
SCF Done: -291.971355191 Eh
Zero-point correction 0.200824 Eh
Thermal correction to Energy 0.210624 Eh
Thermal correction to Enthalpy 0.211568 Eh
Thermal correction to Gibbs Free Energy 0.167689 Eh
Sum of electronic and zero-point Energies -291.770531 Eh
Sum of electronic and thermal Energies -291.760731 Eh
Sum of electronic and thermal Enthalpies -291.759787 Eh
Sum of electronic and thermal Free Energies -291.803666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1622 -0.1882 -0.5033 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4099 -45.5055 -44.9400 -1.1788 0.2110 0.7717

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