GENERAL INFO

Title: 000000431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -497.439638521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8625 -0.3764 2.3839 9.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0937 -59.2792 -61.4045 4.1310 -3.8354 1.8370

JOB |

Energies

Energy Value Units
SCF Done: -497.439631408 Eh
Zero-point correction 0.211572 Eh
Thermal correction to Energy 0.222346 Eh
Thermal correction to Enthalpy 0.223290 Eh
Thermal correction to Gibbs Free Energy 0.174217 Eh
Sum of electronic and zero-point Energies -497.228059 Eh
Sum of electronic and thermal Energies -497.217286 Eh
Sum of electronic and thermal Enthalpies -497.216342 Eh
Sum of electronic and thermal Free Energies -497.265414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3569 0.7878 -2.2749 8.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6482 -57.9928 -61.9554 -3.7966 -5.5478 -0.3927

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