GENERAL INFO

Title: 000185226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111242
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: -288.376140437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3925 0.0002 0.3759 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0472 -38.9663 -46.1583 0.0003 2.1686 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -288.376140630 Eh
Zero-point correction 0.136469 Eh
Thermal correction to Energy 0.143314 Eh
Thermal correction to Enthalpy 0.144258 Eh
Thermal correction to Gibbs Free Energy 0.105219 Eh
Sum of electronic and zero-point Energies -288.239671 Eh
Sum of electronic and thermal Energies -288.232827 Eh
Sum of electronic and thermal Enthalpies -288.231883 Eh
Sum of electronic and thermal Free Energies -288.270922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3921 0.0000 -0.3783 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6766 -38.9663 -46.1481 0.0000 -2.1449 0.0000

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