GENERAL INFO

Title: 000137075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -288.385544895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2882 -1.6371 0.1240 2.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4654 -36.9197 -46.3266 0.4815 -1.6793 -1.5528

JOB |

Energies

Energy Value Units
SCF Done: -288.385547293 Eh
Zero-point correction 0.136699 Eh
Thermal correction to Energy 0.143645 Eh
Thermal correction to Enthalpy 0.144589 Eh
Thermal correction to Gibbs Free Energy 0.105277 Eh
Sum of electronic and zero-point Energies -288.248848 Eh
Sum of electronic and thermal Energies -288.241902 Eh
Sum of electronic and thermal Enthalpies -288.240958 Eh
Sum of electronic and thermal Free Energies -288.280271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3610 -1.5361 -0.3775 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8504 -36.8500 -46.3506 0.9965 -1.4607 1.4522

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