GENERAL INFO

Title: 000013414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10043
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: -479.880956724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 1.9808 0.0680 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7811 -66.3613 -74.7741 -3.9145 -0.1981 0.3179

JOB |

Energies

Energy Value Units
SCF Done: -479.880959617 Eh
Zero-point correction 0.186969 Eh
Thermal correction to Energy 0.197460 Eh
Thermal correction to Enthalpy 0.198404 Eh
Thermal correction to Gibbs Free Energy 0.150764 Eh
Sum of electronic and zero-point Energies -479.693990 Eh
Sum of electronic and thermal Energies -479.683499 Eh
Sum of electronic and thermal Enthalpies -479.682555 Eh
Sum of electronic and thermal Free Energies -479.730195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9188 1.9621 0.0015 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9651 -66.2254 -74.7865 4.1244 0.0022 -0.0020

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