GENERAL INFO

Title: 000257849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N
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: -557.128692406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4786 0.4284 -0.1461 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8047 -89.5502 -73.0993 -3.8777 3.0312 -5.0082

JOB |

Energies

Energy Value Units
SCF Done: -557.128717875 Eh
Zero-point correction 0.220601 Eh
Thermal correction to Energy 0.233209 Eh
Thermal correction to Enthalpy 0.234154 Eh
Thermal correction to Gibbs Free Energy 0.180510 Eh
Sum of electronic and zero-point Energies -556.908117 Eh
Sum of electronic and thermal Energies -556.895508 Eh
Sum of electronic and thermal Enthalpies -556.894564 Eh
Sum of electronic and thermal Free Energies -556.948208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4759 -0.4946 -0.0348 6.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2580 -71.4519 -91.2052 -3.8138 0.4095 0.1446

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