GENERAL INFO

Title: 000261280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2
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: -419.751356219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2507 -2.3930 -0.3898 2.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6132 -57.5127 -61.3425 -4.0996 -0.2033 0.6634

JOB |

Energies

Energy Value Units
SCF Done: -419.751360712 Eh
Zero-point correction 0.163627 Eh
Thermal correction to Energy 0.173221 Eh
Thermal correction to Enthalpy 0.174165 Eh
Thermal correction to Gibbs Free Energy 0.128301 Eh
Sum of electronic and zero-point Energies -419.587734 Eh
Sum of electronic and thermal Energies -419.578140 Eh
Sum of electronic and thermal Enthalpies -419.577196 Eh
Sum of electronic and thermal Free Energies -419.623060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2288 2.3772 0.4879 2.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4704 -57.7643 -61.2987 3.5830 0.1832 0.7463

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