GENERAL INFO

Title: 000070005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49452
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: -479.878582576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9821 -3.0057 -0.0699 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8857 -69.0436 -74.7526 -4.5119 -0.2167 0.1400

JOB |

Energies

Energy Value Units
SCF Done: -479.878582196 Eh
Zero-point correction 0.187481 Eh
Thermal correction to Energy 0.197745 Eh
Thermal correction to Enthalpy 0.198690 Eh
Thermal correction to Gibbs Free Energy 0.151957 Eh
Sum of electronic and zero-point Energies -479.691101 Eh
Sum of electronic and thermal Energies -479.680837 Eh
Sum of electronic and thermal Enthalpies -479.679893 Eh
Sum of electronic and thermal Free Energies -479.726626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9692 3.0107 0.0009 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9276 -69.5925 -74.7567 -4.6809 0.0056 0.0038

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