GENERAL INFO

Title: 000074922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -479.845360666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9909 0.0004 -1.0676 2.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5635 -61.4250 -72.1730 -0.0006 -2.1164 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -479.845359987 Eh
Zero-point correction 0.188472 Eh
Thermal correction to Energy 0.197447 Eh
Thermal correction to Enthalpy 0.198391 Eh
Thermal correction to Gibbs Free Energy 0.153212 Eh
Sum of electronic and zero-point Energies -479.656888 Eh
Sum of electronic and thermal Energies -479.647913 Eh
Sum of electronic and thermal Enthalpies -479.646969 Eh
Sum of electronic and thermal Free Energies -479.692148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9845 -0.0001 1.0796 2.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4756 -61.4250 -72.2260 0.0013 2.1269 0.0008

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