GENERAL INFO

Title: 000271078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2
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: -456.639657925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3359 3.4355 -0.0031 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3973 -54.7535 -69.8956 4.5757 -0.0066 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -456.639658000 Eh
Zero-point correction 0.148331 Eh
Thermal correction to Energy 0.156861 Eh
Thermal correction to Enthalpy 0.157806 Eh
Thermal correction to Gibbs Free Energy 0.114775 Eh
Sum of electronic and zero-point Energies -456.491327 Eh
Sum of electronic and thermal Energies -456.482797 Eh
Sum of electronic and thermal Enthalpies -456.481852 Eh
Sum of electronic and thermal Free Energies -456.524883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3429 3.4348 0.0041 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4157 -55.0360 -69.8957 4.3745 0.0017 -0.0136

Report data Creative Commons License
This HTML file Creative Commons License