GENERAL INFO

Title: 000175801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106959
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: -419.747590730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4205 -2.7927 -1.2553 3.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6262 -57.2524 -62.2764 -3.4974 0.5629 0.6775

JOB |

Energies

Energy Value Units
SCF Done: -419.747616330 Eh
Zero-point correction 0.162627 Eh
Thermal correction to Energy 0.172104 Eh
Thermal correction to Enthalpy 0.173048 Eh
Thermal correction to Gibbs Free Energy 0.127007 Eh
Sum of electronic and zero-point Energies -419.584990 Eh
Sum of electronic and thermal Energies -419.575512 Eh
Sum of electronic and thermal Enthalpies -419.574568 Eh
Sum of electronic and thermal Free Energies -419.620610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 3.0401 0.4660 3.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0336 -57.2016 -62.2593 2.5522 -1.2668 -0.3213

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