GENERAL INFO

Title: 000023274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -497.085100531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 0.9465 0.1202 1.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6512 -62.7191 -78.1322 -5.5406 0.0402 0.8768

JOB |

Energies

Energy Value Units
SCF Done: -497.085078818 Eh
Zero-point correction 0.198678 Eh
Thermal correction to Energy 0.209671 Eh
Thermal correction to Enthalpy 0.210615 Eh
Thermal correction to Gibbs Free Energy 0.161738 Eh
Sum of electronic and zero-point Energies -496.886401 Eh
Sum of electronic and thermal Energies -496.875408 Eh
Sum of electronic and thermal Enthalpies -496.874464 Eh
Sum of electronic and thermal Free Energies -496.923340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4614 0.9584 0.0587 1.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6249 -62.8048 -78.1862 -5.4914 0.1119 -0.0029

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