GENERAL INFO

Title: 000231935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.926234402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 -1.9348 0.0019 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1579 -63.8600 -76.0026 0.8897 -0.3456 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -495.926231920 Eh
Zero-point correction 0.176962 Eh
Thermal correction to Energy 0.186950 Eh
Thermal correction to Enthalpy 0.187895 Eh
Thermal correction to Gibbs Free Energy 0.142206 Eh
Sum of electronic and zero-point Energies -495.749269 Eh
Sum of electronic and thermal Energies -495.739281 Eh
Sum of electronic and thermal Enthalpies -495.738337 Eh
Sum of electronic and thermal Free Energies -495.784025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0718 1.9977 0.0211 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3866 -64.0796 -76.0062 0.7332 -0.0858 -0.0369

Report data Creative Commons License
This HTML file Creative Commons License