GENERAL INFO

Title: 000101435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -419.749284385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9160 -55.4960 -56.6508 -0.0003 11.2117 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -419.749283874 Eh
Zero-point correction 0.164439 Eh
Thermal correction to Energy 0.173675 Eh
Thermal correction to Enthalpy 0.174619 Eh
Thermal correction to Gibbs Free Energy 0.130035 Eh
Sum of electronic and zero-point Energies -419.584845 Eh
Sum of electronic and thermal Energies -419.575609 Eh
Sum of electronic and thermal Enthalpies -419.574665 Eh
Sum of electronic and thermal Free Energies -419.619249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1116 -55.4960 -56.4552 -0.0003 10.9158 0.0000

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