GENERAL INFO

Title: 000076744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -517.917023772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8858 0.0064 -2.0925 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6882 -72.6325 -78.8441 0.0216 -7.0988 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -517.917023815 Eh
Zero-point correction 0.192784 Eh
Thermal correction to Energy 0.202136 Eh
Thermal correction to Enthalpy 0.203080 Eh
Thermal correction to Gibbs Free Energy 0.157447 Eh
Sum of electronic and zero-point Energies -517.724240 Eh
Sum of electronic and thermal Energies -517.714888 Eh
Sum of electronic and thermal Enthalpies -517.713944 Eh
Sum of electronic and thermal Free Energies -517.759577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8728 -0.0110 2.0979 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4829 -72.6326 -78.9785 -0.0362 6.8910 0.0304

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