GENERAL INFO

Title: 000141247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2
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: -420.899555439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 0.0037 -4.1185 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2777 -58.5841 -66.7625 -0.0028 2.1426 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -420.899547956 Eh
Zero-point correction 0.188658 Eh
Thermal correction to Energy 0.196455 Eh
Thermal correction to Enthalpy 0.197399 Eh
Thermal correction to Gibbs Free Energy 0.156356 Eh
Sum of electronic and zero-point Energies -420.710890 Eh
Sum of electronic and thermal Energies -420.703093 Eh
Sum of electronic and thermal Enthalpies -420.702149 Eh
Sum of electronic and thermal Free Energies -420.743192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0388 0.0016 -4.1212 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -58.5843 -67.3687 -0.0013 1.7348 0.0037

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