GENERAL INFO

Title: 000006993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -365.692188261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1238 0.8367 -0.1369 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2707 -50.3078 -57.0560 2.8617 -1.6168 0.7353

JOB |

Energies

Energy Value Units
SCF Done: -365.692186702 Eh
Zero-point correction 0.170398 Eh
Thermal correction to Energy 0.179263 Eh
Thermal correction to Enthalpy 0.180208 Eh
Thermal correction to Gibbs Free Energy 0.137135 Eh
Sum of electronic and zero-point Energies -365.521789 Eh
Sum of electronic and thermal Energies -365.512923 Eh
Sum of electronic and thermal Enthalpies -365.511979 Eh
Sum of electronic and thermal Free Energies -365.555052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0698 -0.9129 -0.0645 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9023 -50.0737 -56.9244 3.0937 1.3705 -1.1914

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