GENERAL INFO

Title: 000007670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4205
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: -365.696553737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4380 -0.4670 -0.0124 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9045 -48.4806 -59.8344 -0.4526 -0.0428 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -365.696551451 Eh
Zero-point correction 0.170314 Eh
Thermal correction to Energy 0.179209 Eh
Thermal correction to Enthalpy 0.180153 Eh
Thermal correction to Gibbs Free Energy 0.136365 Eh
Sum of electronic and zero-point Energies -365.526238 Eh
Sum of electronic and thermal Energies -365.517343 Eh
Sum of electronic and thermal Enthalpies -365.516398 Eh
Sum of electronic and thermal Free Energies -365.560186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4399 -0.4570 -0.0144 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7268 -48.4784 -59.8343 -0.3847 -0.0491 0.0376

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