GENERAL INFO

Title: 000081782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52725
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: -290.761229976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2030 -0.0559 0.8149 0.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6839 -43.8785 -46.2632 -0.2909 0.2231 0.1263

JOB |

Energies

Energy Value Units
SCF Done: -290.761230770 Eh
Zero-point correction 0.181691 Eh
Thermal correction to Energy 0.189588 Eh
Thermal correction to Enthalpy 0.190533 Eh
Thermal correction to Gibbs Free Energy 0.148914 Eh
Sum of electronic and zero-point Energies -290.579539 Eh
Sum of electronic and thermal Energies -290.571642 Eh
Sum of electronic and thermal Enthalpies -290.570698 Eh
Sum of electronic and thermal Free Energies -290.612317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2062 -0.0582 0.8139 0.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6717 -43.8758 -46.2996 -0.2872 0.2064 0.1211

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