GENERAL INFO

Title: 000039539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26205
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: -288.391034342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 1.2340 0.0784 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4034 -36.6179 -46.4330 1.7213 0.0833 0.6529

JOB |

Energies

Energy Value Units
SCF Done: -288.391033406 Eh
Zero-point correction 0.135670 Eh
Thermal correction to Energy 0.143152 Eh
Thermal correction to Enthalpy 0.144096 Eh
Thermal correction to Gibbs Free Energy 0.104054 Eh
Sum of electronic and zero-point Energies -288.255363 Eh
Sum of electronic and thermal Energies -288.247882 Eh
Sum of electronic and thermal Enthalpies -288.246938 Eh
Sum of electronic and thermal Free Energies -288.286979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3795 1.2248 -0.0092 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4216 -36.5892 -46.4762 -1.7172 0.0219 -0.0348

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