GENERAL INFO

Title: 000075818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47769
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: -365.692418403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0048 0.6096 0.7806 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2166 -52.2285 -55.7274 0.7359 2.8666 0.7068

JOB |

Energies

Energy Value Units
SCF Done: -365.692415891 Eh
Zero-point correction 0.170675 Eh
Thermal correction to Energy 0.179358 Eh
Thermal correction to Enthalpy 0.180302 Eh
Thermal correction to Gibbs Free Energy 0.137256 Eh
Sum of electronic and zero-point Energies -365.521741 Eh
Sum of electronic and thermal Energies -365.513058 Eh
Sum of electronic and thermal Enthalpies -365.512114 Eh
Sum of electronic and thermal Free Energies -365.555160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 -0.6274 -0.7556 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4492 -52.2186 -55.8332 -0.7056 -2.6124 0.6164

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