GENERAL INFO

Title: 000069591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.647876351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -3.5138 0.1003 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3204 -56.1858 -69.9621 -6.2428 -0.0575 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -456.647876674 Eh
Zero-point correction 0.149404 Eh
Thermal correction to Energy 0.157741 Eh
Thermal correction to Enthalpy 0.158685 Eh
Thermal correction to Gibbs Free Energy 0.115095 Eh
Sum of electronic and zero-point Energies -456.498473 Eh
Sum of electronic and thermal Energies -456.490136 Eh
Sum of electronic and thermal Enthalpies -456.489191 Eh
Sum of electronic and thermal Free Energies -456.532782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 3.5149 0.0194 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2628 -56.4322 -69.9591 -6.1655 -0.0332 -0.0027

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