GENERAL INFO

Title: 000011098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -557.159172731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7966 -1.1377 -0.2213 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3659 -75.2462 -83.7006 2.2708 -2.6902 4.1763

JOB |

Energies

Energy Value Units
SCF Done: -557.159144144 Eh
Zero-point correction 0.222030 Eh
Thermal correction to Energy 0.233855 Eh
Thermal correction to Enthalpy 0.234799 Eh
Thermal correction to Gibbs Free Energy 0.183468 Eh
Sum of electronic and zero-point Energies -556.937114 Eh
Sum of electronic and thermal Energies -556.925289 Eh
Sum of electronic and thermal Enthalpies -556.924345 Eh
Sum of electronic and thermal Free Energies -556.975676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8238 1.1221 0.2017 1.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1015 -73.5982 -85.7126 1.1569 2.8507 -0.7152

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