GENERAL INFO

Title: 000034088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21447
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: -365.694851901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4669 -0.0864 -0.5376 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5748 -47.5922 -56.9360 -0.4893 0.3370 -0.6156

JOB |

Energies

Energy Value Units
SCF Done: -365.694848365 Eh
Zero-point correction 0.169649 Eh
Thermal correction to Energy 0.178598 Eh
Thermal correction to Enthalpy 0.179542 Eh
Thermal correction to Gibbs Free Energy 0.135776 Eh
Sum of electronic and zero-point Energies -365.525199 Eh
Sum of electronic and thermal Energies -365.516251 Eh
Sum of electronic and thermal Enthalpies -365.515307 Eh
Sum of electronic and thermal Free Energies -365.559072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4631 0.1261 -0.5538 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5345 -47.5917 -56.9237 -0.2313 -0.3812 0.6445

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