GENERAL INFO

Title: 000082553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.031590048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0919 -0.2558 -0.9241 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2828 -64.2923 -77.1891 1.3185 3.0128 0.4925

JOB |

Energies

Energy Value Units
SCF Done: -481.031591049 Eh
Zero-point correction 0.211614 Eh
Thermal correction to Energy 0.221752 Eh
Thermal correction to Enthalpy 0.222697 Eh
Thermal correction to Gibbs Free Energy 0.175683 Eh
Sum of electronic and zero-point Energies -480.819977 Eh
Sum of electronic and thermal Energies -480.809839 Eh
Sum of electronic and thermal Enthalpies -480.808894 Eh
Sum of electronic and thermal Free Energies -480.855908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0984 0.2467 0.9189 1.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5181 -64.3016 -77.2586 -1.2687 -2.7728 0.5817

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