GENERAL INFO

Title: 000205586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2
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: -498.269331724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7445 3.0459 -0.5802 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1529 -74.7825 -71.6117 -8.2243 1.6046 -0.5388

JOB |

Energies

Energy Value Units
SCF Done: -498.269345589 Eh
Zero-point correction 0.223292 Eh
Thermal correction to Energy 0.233562 Eh
Thermal correction to Enthalpy 0.234506 Eh
Thermal correction to Gibbs Free Energy 0.186932 Eh
Sum of electronic and zero-point Energies -498.046054 Eh
Sum of electronic and thermal Energies -498.035784 Eh
Sum of electronic and thermal Enthalpies -498.034840 Eh
Sum of electronic and thermal Free Energies -498.082413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7133 3.0381 -0.7447 4.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8626 -74.7115 -71.8491 -8.6865 1.8923 0.0537

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