GENERAL INFO

Title: 000069332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -381.729079049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0796 -0.2008 0.1764 0.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5729 -46.6421 -60.8051 -2.0225 0.9068 0.1242

JOB |

Energies

Energy Value Units
SCF Done: -381.729073847 Eh
Zero-point correction 0.157865 Eh
Thermal correction to Energy 0.167477 Eh
Thermal correction to Enthalpy 0.168421 Eh
Thermal correction to Gibbs Free Energy 0.123777 Eh
Sum of electronic and zero-point Energies -381.571209 Eh
Sum of electronic and thermal Energies -381.561597 Eh
Sum of electronic and thermal Enthalpies -381.560653 Eh
Sum of electronic and thermal Free Energies -381.605297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0812 0.1952 0.1819 0.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5887 -46.6118 -60.8404 -2.0816 -0.5094 0.3354

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