GENERAL INFO

Title: 000007953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5688
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: -365.706336258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3353 -0.0003 -0.0540 2.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6887 -47.3820 -56.5250 -0.0008 -0.1699 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -365.706336269 Eh
Zero-point correction 0.167488 Eh
Thermal correction to Energy 0.175754 Eh
Thermal correction to Enthalpy 0.176698 Eh
Thermal correction to Gibbs Free Energy 0.133658 Eh
Sum of electronic and zero-point Energies -365.538849 Eh
Sum of electronic and thermal Energies -365.530583 Eh
Sum of electronic and thermal Enthalpies -365.529638 Eh
Sum of electronic and thermal Free Energies -365.572678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3352 0.0001 0.0580 2.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7643 -47.3820 -56.5241 0.0015 0.1783 0.0001

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