GENERAL INFO

Title: 000118680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90249
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: -481.069934892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2115 -0.0637 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6410 -72.3271 -71.4163 0.0000 0.0005 -0.2248

JOB |

Energies

Energy Value Units
SCF Done: -481.069935281 Eh
Zero-point correction 0.212636 Eh
Thermal correction to Energy 0.222201 Eh
Thermal correction to Enthalpy 0.223146 Eh
Thermal correction to Gibbs Free Energy 0.177877 Eh
Sum of electronic and zero-point Energies -480.857299 Eh
Sum of electronic and thermal Energies -480.847734 Eh
Sum of electronic and thermal Enthalpies -480.846790 Eh
Sum of electronic and thermal Free Energies -480.892059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2116 -0.0599 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6409 -72.3819 -71.4161 0.0000 0.0000 -0.2426

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