GENERAL INFO

Title: 000123188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91518
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: -557.175724636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2661 -0.1355 0.2339 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3828 -86.5937 -75.9629 -0.5721 1.4900 -6.4228

JOB |

Energies

Energy Value Units
SCF Done: -557.175743284 Eh
Zero-point correction 0.222116 Eh
Thermal correction to Energy 0.234344 Eh
Thermal correction to Enthalpy 0.235288 Eh
Thermal correction to Gibbs Free Energy 0.183425 Eh
Sum of electronic and zero-point Energies -556.953628 Eh
Sum of electronic and thermal Energies -556.941399 Eh
Sum of electronic and thermal Enthalpies -556.940455 Eh
Sum of electronic and thermal Free Energies -556.992318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2659 0.2654 -0.0825 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2067 -72.9641 -89.5978 -1.4352 0.6254 -0.2271

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