GENERAL INFO

Title: 000289259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2
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: -460.178096768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1777 -0.7663 2.1439 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7203 -62.9969 -65.9671 -0.0627 -11.3468 2.4535

JOB |

Energies

Energy Value Units
SCF Done: -460.178123201 Eh
Zero-point correction 0.213167 Eh
Thermal correction to Energy 0.225135 Eh
Thermal correction to Enthalpy 0.226079 Eh
Thermal correction to Gibbs Free Energy 0.174171 Eh
Sum of electronic and zero-point Energies -459.964957 Eh
Sum of electronic and thermal Energies -459.952988 Eh
Sum of electronic and thermal Enthalpies -459.952044 Eh
Sum of electronic and thermal Free Energies -460.003952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9867 -0.2340 2.4342 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1389 -61.3648 -69.6529 -4.6060 11.4466 -0.1886

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