GENERAL INFO

Title: 000036196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -496.252745277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9661 0.0940 0.0001 0.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9617 -37.4207 -70.5559 -3.3495 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -496.252793409 Eh
Zero-point correction 0.188892 Eh
Thermal correction to Energy 0.199039 Eh
Thermal correction to Enthalpy 0.199983 Eh
Thermal correction to Gibbs Free Energy 0.153680 Eh
Sum of electronic and zero-point Energies -496.063901 Eh
Sum of electronic and thermal Energies -496.053754 Eh
Sum of electronic and thermal Enthalpies -496.052810 Eh
Sum of electronic and thermal Free Energies -496.099113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1012 -0.1984 0.0001 1.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0650 -39.2496 -70.5574 5.0153 0.0000 -0.0004

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