GENERAL INFO

Title: /DCM/PhPz PhPz
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451784
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C9H8N2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -457.302839146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -1.6708 -0.2884 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6447 -58.4539 -68.1516 -1.9017 -0.3452 -0.3634

JOB |

Energies

Energy Value Units
SCF Done: -457.302839146 Eh
Zero-point correction 0.151340 Eh
Thermal correction to Energy 0.159432 Eh
Thermal correction to Enthalpy 0.160376 Eh
Thermal correction to Gibbs Free Energy 0.117358 Eh
Sum of electronic and zero-point Energies -457.151499 Eh
Sum of electronic and thermal Energies -457.143407 Eh
Sum of electronic and thermal Enthalpies -457.142463 Eh
Sum of electronic and thermal Free Energies -457.185481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -1.6709 -0.2884 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6447 -58.4540 -68.1516 -1.9017 -0.3452 -0.3634

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