GENERAL INFO

Title: 000270305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N
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: -479.871577653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8960 -1.7703 -0.0122 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2085 -59.3462 -74.9996 0.3461 0.1343 -0.0658

JOB |

Energies

Energy Value Units
SCF Done: -479.871571577 Eh
Zero-point correction 0.190426 Eh
Thermal correction to Energy 0.198877 Eh
Thermal correction to Enthalpy 0.199821 Eh
Thermal correction to Gibbs Free Energy 0.156975 Eh
Sum of electronic and zero-point Energies -479.681145 Eh
Sum of electronic and thermal Energies -479.672695 Eh
Sum of electronic and thermal Enthalpies -479.671751 Eh
Sum of electronic and thermal Free Energies -479.714596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8715 -1.7961 -0.0015 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5155 -59.3441 -75.0017 -0.1311 -0.0014 0.0069

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