GENERAL INFO

Title: 000279973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2
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: -418.590297653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5334 1.4776 -0.0003 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1273 -42.9367 -62.7337 -0.2744 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -418.590297263 Eh
Zero-point correction 0.140871 Eh
Thermal correction to Energy 0.150321 Eh
Thermal correction to Enthalpy 0.151265 Eh
Thermal correction to Gibbs Free Energy 0.106406 Eh
Sum of electronic and zero-point Energies -418.449427 Eh
Sum of electronic and thermal Energies -418.439977 Eh
Sum of electronic and thermal Enthalpies -418.439032 Eh
Sum of electronic and thermal Free Energies -418.483891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5515 -1.4335 0.0003 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2914 -42.9503 -62.7336 0.5360 0.0004 0.0000

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