GENERAL INFO

Title: 000017096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.133272359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9757 -2.6579 0.0007 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8949 -73.8811 -80.9502 -0.9822 -0.0013 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -519.133269685 Eh
Zero-point correction 0.215047 Eh
Thermal correction to Energy 0.226796 Eh
Thermal correction to Enthalpy 0.227740 Eh
Thermal correction to Gibbs Free Energy 0.177919 Eh
Sum of electronic and zero-point Energies -518.918223 Eh
Sum of electronic and thermal Energies -518.906474 Eh
Sum of electronic and thermal Enthalpies -518.905530 Eh
Sum of electronic and thermal Free Energies -518.955351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9582 2.6643 0.0007 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1288 -74.1426 -80.9502 -0.6853 0.0013 -0.0005

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